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

• ChemBase编号: 367243
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)C)c2)CCc2ncccc2)C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C27H33N5O2/c1-18(33)30-23-12-19(25(34)32-16-27(4)14-21(32)13-26(2,3)15-27)11-22-24(23)31(17-29-22)10-8-20-7-5-6-9-28-20/h5-7,9,11-12,17,21H,8,10,13-16H2,1-4H3,(H,30,33)
• InChIKey: PSRWGVZOCFYZCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.448591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7314615
• LogD (pH = 7.4): 3.0500376
• Log P: 3.055377
• 摩尔折射率: 132.8079 cm^3
• 极化性: 51.542027 Å^3

Provided by Chembridge

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.3