(1S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-methylbenzenesulfonamido)cyclopentane-1-carboxamide

• ChemBase编号: 526616
• 分子式: C18H23N3O3S2
• 平均质量: 393.52352
• 单一同位素质量: 393.11808361
• SMILES: S(=O)(=O)(N[C@H]1C[C@@H](C(=O)NCc2nc(sc2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NS(=O)(=O)c1ccccc1C)NCc1csc(n1)C
• InChI: InChI=1S/C18H23N3O3S2/c1-12-5-3-4-6-17(12)26(23,24)21-15-8-7-14(9-15)18(22)19-10-16-11-25-13(2)20-16/h3-6,11,14-15,21H,7-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: DYMKMZPWSZRLJA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-methylbenzenesulfonamido)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-methylbenzenesulfonamido)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[(2-methylphenyl)sulfonyl]amino}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.379059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8973569
• LogD (pH = 7.4): 1.8979403
• Log P: 1.8983564
• 摩尔折射率: 101.2653 cm^3
• 极化性: 39.916134 Å^3
• 极化表面积: 88.16 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: 1.52
• LOG S: -3.37
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5