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

• ChemBase编号: 698846
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCC1CCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCC1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-23-18-7-6-15(19(26)21-10-8-14-4-2-3-5-14)12-17(18)22-20(23)24-11-9-16(25)13-24/h6-7,12,14,16,25H,2-5,8-11,13H2,1H3,(H,21,26)/t16-/m0/s1
• InChIKey: CYZYQLBXFAEEKZ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4830673
• LogD (pH = 7.4): 2.6417277
• Log P: 2.6442196
• 摩尔折射率: 102.4231 cm^3
• 极化性: 39.78953 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5