N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide

• ChemBase ID: 320989
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C22H33N5O2/c1-16(2)18-5-3-17(4-6-18)14-26-9-7-20-24-25-21(27(20)11-10-26)13-23-22(28)19-8-12-29-15-19/h3,18-19H,1,4-15H2,2H3,(H,23,28)/t18-,19?/m1/s1
• InChIKey: VIDPYZJWXTZZGJ-MRTLOADZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• Synonyms: N-[(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6297021
• LogD (pH = 7.4): 0.13056378
• Log P: 0.80579585
• Molar Refractivity: 115.9594 cm^3
• Polarizability: 43.69632 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -3.21
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6