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

• ChemBase编号: 774554
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c(nns1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1snnc1C
• InChI: InChI=1S/C17H20N6O2S/c1-10-15(26-21-20-10)8-18-16(25)11-3-4-14-13(7-11)19-17(22(14)2)23-6-5-12(24)9-23/h3-4,7,12,24H,5-6,8-9H2,1-2H3,(H,18,25)/t12-/m0/s1
• InChIKey: UJACOXKDCKOKIC-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.230097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0249687
• LogD (pH = 7.4): 1.1824411
• Log P: 1.1849104
• 摩尔折射率: 99.8873 cm^3
• 极化性: 37.793606 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.62
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4