(3S,4R)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 388506
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-6-4-5-7-14(12)15-10-21(11-16(15)17(22)23)9-13-8-19-18(24-13)20(2)3/h4-8,15-16H,9-11H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: FOJHPJNJADIHKO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6061008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5606811
• LogD (pH = 7.4): 0.5619678
• Log P: 0.56385225
• 摩尔折射率: 96.7298 cm^3
• 极化性: 36.642334 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.84
• LOG S: -5.36
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5