N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-cyclopentyl-1H-1,3-benzodiazol-5-yl)benzamide

• ChemBase编号: 684544
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1(C(=O)N2C3CC(C2)CCC3)c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1
• Canonical SMILES: O=C(c1ccccc1)Nc1cc2ncn(c2c(c1)C(=O)N1CC2CC1CCC2)C1CCCC1
• InChI: InChI=1S/C27H30N4O2/c32-26(19-8-2-1-3-9-19)29-20-14-23(27(33)30-16-18-7-6-12-22(30)13-18)25-24(15-20)28-17-31(25)21-10-4-5-11-21/h1-3,8-9,14-15,17-18,21-22H,4-7,10-13,16H2,(H,29,32)
• InChIKey: OIYWCUVKZNCEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.611338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.410482
• LogD (pH = 7.4): 4.4730225
• Log P: 4.473901
• 摩尔折射率: 129.8369 cm^3
• 极化性: 49.92703 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4