(3S,4R)-4-(2-methylphenyl)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 834272
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2(CCNCC2)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C19H26N2O3/c1-13-5-3-4-6-14(13)15-11-21(12-16(15)17(22)23)18(24)19(2)7-9-20-10-8-19/h3-6,15-16,20H,7-12H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: ICVAFYXMKQTMAQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(4-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3183684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6208649
• LogD (pH = 7.4): -0.5990134
• Log P: -0.5990289
• 摩尔折射率: 92.4266 cm^3
• 极化性: 35.981274 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.68
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3