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

• ChemBase编号: 569264
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2(CCN(CC2)C)O)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-13-5-3-4-6-14(13)15-11-21(12-16(15)17(22)23)18(24)19(25)7-9-20(2)10-8-19/h3-6,15-16,25H,7-12H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: VOITWTLMROFDLU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0783122
• LogD (pH = 7.4): -2.1122344
• Log P: -2.0707822
• 摩尔折射率: 94.6871 cm^3
• 极化性: 36.618614 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.71
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3