5-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-methyl-1-phenyl-1H-1,3-benzodiazole

• ChemBase编号: 639288
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N1C[C@H]3[C@H]([C@@H](C1)CC3)OC)c2)C
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-15-24-20-12-16(10-11-21(20)26(15)19-6-4-3-5-7-19)23(27)25-13-17-8-9-18(14-25)22(17)28-2/h3-7,10-12,17-18,22H,8-9,13-14H2,1-2H3/t17-,18+,22+
• InChIKey: FSTGEHJKPMILQQ-OEWRPIJISA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-methyl-1-phenyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-methyl-1-phenyl-1,3-benzodiazole
• 别名: 5-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-2-methyl-1-phenyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9018557
• LogD (pH = 7.4): 3.0166051
• Log P: 3.018303
• 摩尔折射率: 118.7807 cm^3
• 极化性: 43.505398 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3