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

• ChemBase编号: 862801
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: N1(C(=O)c2ccc(cc2)CC=C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: C=CCc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C22H23NO4/c1-3-5-15-8-10-16(11-9-15)21(24)23-13-19(20(14-23)22(25)26)17-6-4-7-18(12-17)27-2/h3-4,6-12,19-20H,1,5,13-14H2,2H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: JHHPZTPHNGIXIU-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.957862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9453822
• LogD (pH = 7.4): 0.3126233
• Log P: 3.495364
• 摩尔折射率: 103.8738 cm^3
• 极化性: 39.540024 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.31
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6