(1S,5R)-1,3,3-trimethyl-N-(2-methyl-1H-1,3-benzodiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 556352
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)Nc2cc3[nH]c(nc3cc2)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C19H26N4O/c1-12-20-15-6-5-13(7-16(15)21-12)22-17(24)23-11-19(4)9-14(23)8-18(2,3)10-19/h5-7,14H,8-11H2,1-4H3,(H,20,21)(H,22,24)/t14-,19-/m1/s1
• InChIKey: QFTNOSSVGWVKSY-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-N-(2-methyl-1H-1,3-benzodiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-N-(2-methyl-3H-1,3-benzodiazol-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-1,3,3-trimethyl-N-(2-methyl-1H-benzimidazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336748
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.142754
• LogD (pH = 7.4): 2.9100616
• Log P: 2.9452946
• 摩尔折射率: 95.3173 cm^3
• 极化性: 37.54345 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1