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

• ChemBase编号: 412575
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1scc(c1)CN(C)C)C(=O)O
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C20H26N2O2S/c1-14-6-4-5-7-17(14)18-11-22(12-19(18)20(23)24)10-16-8-15(13-25-16)9-21(2)3/h4-8,13,18-19H,9-12H2,1-3H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: LETOMMIMVJMZBG-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.900444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5631905
• LogD (pH = 7.4): 0.19887054
• Log P: 0.7697706
• 摩尔折射率: 103.268 cm^3
• 极化性: 39.738644 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6