2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 743306
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(C1CCSCC1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C19H26N4O2S/c1-21(14-6-9-26-10-7-14)18(25)13-3-4-17-16(11-13)20-19(22(17)2)23-8-5-15(24)12-23/h3-4,11,14-15,24H,5-10,12H2,1-2H3/t15-/m0/s1
• InChIKey: WESHJZPWGLYREF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N,1-dimethyl-N-(tetrahydro-2H-thiopyran-4-yl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5280654
• LogD (pH = 7.4): 1.6818275
• Log P: 1.6842264
• 摩尔折射率: 105.9509 cm^3
• 极化性: 41.00996 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3