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

• ChemBase编号: 838296
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2(CCNCC2)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C19H26N2O4/c1-19(7-9-20-10-8-19)18(24)21-11-14(15(12-21)17(22)23)13-5-3-4-6-16(13)25-2/h3-6,14-15,20H,7-12H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: VLZVTQNRGSXEAF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0579653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2819449
• LogD (pH = 7.4): -1.2700592
• Log P: -1.2698715
• 摩尔折射率: 93.8486 cm^3
• 极化性: 36.74866 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.33
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4