(3S,4R)-4-(3-methoxyphenyl)-1-(quinolin-5-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 782231
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1c2c(nccc2)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H22N2O3/c1-27-17-7-2-5-15(11-17)19-13-24(14-20(19)22(25)26)12-16-6-3-9-21-18(16)8-4-10-23-21/h2-11,19-20H,12-14H2,1H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: FHRXXMGXVGCRKN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(quinolin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(quinolin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-(quinolin-5-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.473817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46365795
• LogD (pH = 7.4): 0.46635056
• Log P: 0.46675503
• 摩尔折射率: 103.1787 cm^3
• 极化性: 41.422142 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.34
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5