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

• ChemBase编号: 352058
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O)C(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N2O4/c1-13-5-3-4-6-16(13)17-11-22(12-18(17)20(25)26)19(24)15-7-9-21(10-8-15)14(2)23/h3-6,15,17-18H,7-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: UINJVRLUXURERT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5050607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10830073
• LogD (pH = 7.4): -1.8776565
• Log P: 0.9272316
• 摩尔折射率: 97.4915 cm^3
• 极化性: 37.530365 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.68
• LOG S: -3.25
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3