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

• ChemBase编号: 453853
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1CCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-21-16-7-6-12(17(24)19-13-4-2-3-5-13)10-15(16)20-18(21)22-9-8-14(23)11-22/h6-7,10,13-14,23H,2-5,8-9,11H2,1H3,(H,19,24)/t14-/m0/s1
• InChIKey: BXVWDTJRAXQEKY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclopentyl-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): 1.802204
• LogD (pH = 7.4): 1.9601144
• Log P: 1.962592
• 摩尔折射率: 93.0143 cm^3
• 极化性: 36.10657 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: 1.2
• LOG S: -2.62
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3