(1R,5S,8S)-8-methoxy-N-(1-methyl-1H-1,3-benzodiazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 574392
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)Nc2cc3ncn(c3cc2)C)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C17H22N4O2/c1-20-10-18-14-7-13(5-6-15(14)20)19-17(22)21-8-11-3-4-12(9-21)16(11)23-2/h5-7,10-12,16H,3-4,8-9H2,1-2H3,(H,19,22)/t11-,12+,16+
• InChIKey: VYECGSHKPJBZHI-ATCWAGBWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-N-(1-methyl-1H-1,3-benzodiazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-methoxy-N-(1-methyl-1,3-benzodiazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-methoxy-N-(1-methyl-1H-benzimidazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.878455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0006106
• LogD (pH = 7.4): 1.2849382
• Log P: 1.2908044
• 摩尔折射率: 88.7044 cm^3
• 极化性: 34.54237 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2