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

• ChemBase编号: 523321
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c1-3-15-10-14(8-9-21-15)19(23)22-11-17(18(12-22)20(24)25)16-7-5-4-6-13(16)2/h4-10,17-18H,3,11-12H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: UBPTUBIRAHNAMO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-ethylisonicotinoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2511415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1737741
• LogD (pH = 7.4): -0.4704472
• Log P: 2.1537025
• 摩尔折射率: 95.226 cm^3
• 极化性: 36.220684 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4