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

• ChemBase编号: 437944
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n1(c2c(C(=O)N3C4CC(C3)CCC4)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)N1CC2CC1CCC2
• InChI: InChI=1S/C25H29N5O2/c1-3-23-28-22-12-19(27-16(2)31)11-21(24(22)30(23)15-18-7-5-9-26-13-18)25(32)29-14-17-6-4-8-20(29)10-17/h5,7,9,11-13,17,20H,3-4,6,8,10,14-15H2,1-2H3,(H,27,31)
• InChIKey: IMOZKNDKHBHSSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.591944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2567997
• LogD (pH = 7.4): 2.590032
• Log P: 2.5954258
• 摩尔折射率: 124.2765 cm^3
• 极化性: 47.85384 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4