(3S,4S)-4-cyclopropyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 480346
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccc(cc1)C)C1CC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H23NO3/c1-12-2-4-13(5-3-12)6-9-17(20)19-10-15(14-7-8-14)16(11-19)18(21)22/h2-5,14-16H,6-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: NCRNVERWRRJHFA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(4-methylphenyl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.404863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4995787
• LogD (pH = 7.4): -0.25757197
• Log P: 2.6266778
• 摩尔折射率: 84.0693 cm^3
• 极化性: 32.61424 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.85
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5