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

• ChemBase编号: 481225
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1sc(cc1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-3-5-15(26-12)10-20-18(25)13-4-6-17-16(9-13)21-19(22(17)2)23-8-7-14(24)11-23/h3-6,9,14,24H,7-8,10-11H2,1-2H3,(H,20,25)/t14-/m0/s1
• InChIKey: NWMSWOOQRHFMFY-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.347192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7311423
• LogD (pH = 7.4): 2.8886356
• Log P: 2.8911054
• 摩尔折射率: 103.1599 cm^3
• 极化性: 39.47951 Å^3

Provided by Chembridge

• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.55