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

• ChemBase编号: 844039
• 分子式: C12H19N3OS2
• 平均质量: 285.42876
• 单一同位素质量: 285.09695424
• SMILES: [C@H]1(C(=O)N(CCc2c(ncs2)C)C)N(CSC1)C
• Canonical SMILES: CN1CSC[C@H]1C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C12H19N3OS2/c1-9-11(18-7-13-9)4-5-14(2)12(16)10-6-17-8-15(10)3/h7,10H,4-6,8H2,1-3H3/t10-/m0/s1
• InChIKey: GUWPLZWAJJLWKB-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53791076
• LogD (pH = 7.4): 0.71957254
• Log P: 0.7224566
• 摩尔折射率: 76.7964 cm^3
• 极化性: 29.686625 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4