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

• ChemBase编号: 341173
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1c(ncs1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C19H23N5O2S/c1-12-17(27-11-21-12)5-7-20-18(26)13-3-4-16-15(9-13)22-19(23(16)2)24-8-6-14(25)10-24/h3-4,9,11,14,25H,5-8,10H2,1-2H3,(H,20,26)/t14-/m0/s1
• InChIKey: RMVGTULPVLTECB-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3822138
• LogD (pH = 7.4): 1.541132
• Log P: 1.5436268
• 摩尔折射率: 105.6631 cm^3
• 极化性: 40.45269 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: 0.4
• LOG S: -2.35
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5