1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 469349
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCn1ncnc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CCn1cncn1
• InChI: InChI=1S/C21H25N5O3/c27-19(5-8-25-12-22-11-23-25)26-10-16(15-1-2-17-18(9-15)29-13-28-17)21-20(26)14-3-6-24(21)7-4-14/h1-2,9,11-12,14,16,20-21H,3-8,10,13H2/t16-,20+,21+/m0/s1
• InChIKey: QRKGHKNOZKDROT-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7445501
• LogD (pH = 7.4): 0.0064571807
• Log P: 0.63020366
• Molar Refractivity: 117.3503 cm^3
• Polarizability: 40.990887 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.34
• LOG S: -3.23
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4