2-methoxy-N-[1-methyl-2-(pyridin-4-yl)-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 379700
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1(c(nc2c1c(C(=O)N1C3CC(C1)(CC(C3)(C)C)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CC2(CC1CC(C2)(C)C)C)C)c1ccncc1
• InChI: InChI=1S/C27H33N5O3/c1-26(2)12-19-13-27(3,15-26)16-32(19)25(34)20-10-18(29-22(33)14-35-5)11-21-23(20)31(4)24(30-21)17-6-8-28-9-7-17/h6-11,19H,12-16H2,1-5H3,(H,29,33)
• InChIKey: DUCJNMQIFZUBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-2-(pyridin-4-yl)-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-methyl-2-(pyridin-4-yl)-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,3-benzodiazol-5-yl]acetamide
• 别名: 2-methoxy-N-{1-methyl-2-(4-pyridinyl)-7-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1H-benzimidazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.3730135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8282685
• LogD (pH = 7.4): 2.862613
• Log P: 2.863068
• 摩尔折射率: 145.5731 cm^3
• 极化性: 52.983597 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.6
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4