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

• ChemBase编号: 473624
• 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)NCCc1ncsc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1cscn1
• InChI: InChI=1S/C18H21N5O2S/c1-22-16-3-2-12(17(25)19-6-4-13-10-26-11-20-13)8-15(16)21-18(22)23-7-5-14(24)9-23/h2-3,8,10-11,14,24H,4-7,9H2,1H3,(H,19,25)/t14-/m0/s1
• InChIKey: TZZADJVBUSFQCE-AWEZNQCLSA-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-4-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-4-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4401455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1482713
• LogD (pH = 7.4): 1.3071464
• Log P: 1.3096406
• 摩尔折射率: 100.5993 cm^3
• 极化性: 38.69728 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: -0.06
• LOG S: -3.17
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5