N-cyclooctyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 314487
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1CCCCCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-24-19-10-9-15(20(27)22-16-7-5-3-2-4-6-8-16)13-18(19)23-21(24)25-12-11-17(26)14-25/h9-10,13,16-17,26H,2-8,11-12,14H2,1H3,(H,22,27)/t17-/m0/s1
• InChIKey: UJNXZZXJWYWNOK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclooctyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclooctyl-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.494149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.13591
• LogD (pH = 7.4): 3.2938204
• Log P: 3.296298
• 摩尔折射率: 106.8173 cm^3
• 极化性: 41.631653 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.38
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3