(1S,3R)-N-benzyl-3-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}cyclopentane-1-carboxamide

• ChemBase编号: 695198
• 分子式: C19H23N3O2S2
• 平均质量: 389.53482
• 单一同位素质量: 389.12316899
• SMILES: c1(nc(cs1)C)SCC(=O)N[C@H]1C[C@@H](C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccccc1)CSc1scc(n1)C
• InChI: InChI=1S/C19H23N3O2S2/c1-13-11-25-19(21-13)26-12-17(23)22-16-8-7-15(9-16)18(24)20-10-14-5-3-2-4-6-14/h2-6,11,15-16H,7-10,12H2,1H3,(H,20,24)(H,22,23)/t15-,16+/m0/s1
• InChIKey: RQOJKAWIYQUELI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-benzyl-3-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-benzyl-3-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-benzyl-3-({[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.793113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3778715
• LogD (pH = 7.4): 2.377911
• Log P: 2.3779118
• 摩尔折射率: 105.0258 cm^3
• 极化性: 40.808197 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.03
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7