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

• ChemBase编号: 711007
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1cscc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1cscc1
• InChI: InChI=1S/C18H20N4O2S/c1-21-16-3-2-13(17(24)19-9-12-5-7-25-11-12)8-15(16)20-18(21)22-6-4-14(23)10-22/h2-3,5,7-8,11,14,23H,4,6,9-10H2,1H3,(H,19,24)/t14-/m0/s1
• InChIKey: QDZVGMSAKWVWBQ-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9526883
• LogD (pH = 7.4): 2.1103327
• Log P: 2.1128051
• 摩尔折射率: 98.3195 cm^3
• 极化性: 37.717453 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4