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

• ChemBase编号: 478374
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1nccs1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1nccs1
• InChI: InChI=1S/C18H21N5O2S/c1-22-15-3-2-12(17(25)20-6-4-16-19-7-9-26-16)10-14(15)21-18(22)23-8-5-13(24)11-23/h2-3,7,9-10,13,24H,4-6,8,11H2,1H3,(H,20,25)/t13-/m0/s1
• InChIKey: DWSBRWWFBSBTIR-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1398759
• LogD (pH = 7.4): 1.2988398
• Log P: 1.3013352
• 摩尔折射率: 100.4485 cm^3
• 极化性: 38.698704 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.68
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5