(4R)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-methyl-1,3-thiazolidine-4-carboxamide

• ChemBase编号: 862517
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)[C@H]1N(CSC1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C17H23N3OS/c1-4-14-11(2)13-7-12(5-6-15(13)19-14)8-18-17(21)16-9-22-10-20(16)3/h5-7,16,19H,4,8-10H2,1-3H3,(H,18,21)/t16-/m0/s1
• InChIKey: HYUFKOQFKJDCEN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-methyl-1,3-thiazolidine-4-carboxamide
• IUPAC传统名: (4R)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-methyl-1,3-thiazolidine-4-carboxamide
• 别名: (4R)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-methyl-1,3-thiazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.614924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4937062
• LogD (pH = 7.4): 2.6199126
• Log P: 2.621784
• 摩尔折射率: 93.2517 cm^3
• 极化性: 37.03734 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.62
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4