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

• ChemBase ID: 630432
• Molecular Formular: C20H24N6O3
• Molecular Mass: 396.44296
• Monoisotopic Mass: 396.19098866
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCn1nnnc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CCn1cnnn1
• InChI: InChI=1S/C20H24N6O3/c27-18(5-8-25-11-21-22-23-25)26-10-15(14-1-2-16-17(9-14)29-12-28-16)20-19(26)13-3-6-24(20)7-4-13/h1-2,9,11,13,15,19-20H,3-8,10,12H2/t15-,19+,20+/m0/s1
• InChIKey: NCBWQFYPODGTFE-CWFSZBLJSA-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-1,2,3,4-tetrazol-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-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.1061819
• LogD (pH = 7.4): -0.3554143
• Log P: 0.26832914
• Molar Refractivity: 116.7494 cm^3
• Polarizability: 40.157738 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.61
• LOG S: -3.46
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4