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

• ChemBase编号: 790802
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCS(=O)(=O)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C16H22N4O4S/c1-19-14-4-3-11(15(22)17-6-8-25(2,23)24)9-13(14)18-16(19)20-7-5-12(21)10-20/h3-4,9,12,21H,5-8,10H2,1-2H3,(H,17,22)/t12-/m0/s1
• InChIKey: VMQTZMPYNPVIDT-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.432994
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8733295
• LogD (pH = 7.4): -0.71490484
• Log P: -0.7124173
• 摩尔折射率: 94.6685 cm^3
• 极化性: 37.372723 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.19
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5