N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase ID: 420091
• Molecular Formular: C25H34N6O
• Molecular Mass: 434.57706
• Monoisotopic Mass: 434.27940974
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H34N6O/c1-25(2)20-7-6-19(21(25)14-20)17-30-11-9-22-28-29-23(31(22)13-12-30)16-27-24(32)8-5-18-4-3-10-26-15-18/h3-4,6,10,15,20-21H,5,7-9,11-14,16-17H2,1-2H3,(H,27,32)/t20-,21-/m0/s1
• InChIKey: IGSASIIGJXPTLE-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
• Synonyms: N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4601098
• LogD (pH = 7.4): 0.40389603
• Log P: 1.3165361
• Molar Refractivity: 127.3717 cm^3
• Polarizability: 48.251945 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -4.14
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7