(3S,4R)-1-[4-(prop-2-en-1-yl)benzoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 556858
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: N1(C(=O)c2ccc(cc2)CC=C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: C=CCc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H20N2O3/c1-2-3-14-4-6-16(7-5-14)19(23)22-12-17(18(13-22)20(24)25)15-8-10-21-11-9-15/h2,4-11,17-18H,1,3,12-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: MHYPWLKLMIZCBI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(prop-2-en-1-yl)benzoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[4-(prop-2-en-1-yl)benzoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-allylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7572348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91424257
• LogD (pH = 7.4): -0.6609953
• Log P: 1.4434379
• 摩尔折射率: 95.2537 cm^3
• 极化性: 36.124252 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.59
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5