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

• ChemBase编号: 510034
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CCCC(=O)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCCN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H25NO3/c1-13-4-6-15(7-5-13)18(21)3-2-10-20-11-16(14-8-9-14)17(12-20)19(22)23/h4-7,14,16-17H,2-3,8-12H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: MJFYJWDBGDWYFI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2989442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14599383
• LogD (pH = 7.4): 0.14657794
• Log P: 0.14753906
• 摩尔折射率: 89.8313 cm^3
• 极化性: 34.822025 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.96
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7