(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 764257
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H23NO4/c1-27-20-8-3-2-7-17(20)18-12-23(13-19(18)22(25)26)21(24)16-10-9-14-5-4-6-15(14)11-16/h2-3,7-11,18-19H,4-6,12-13H2,1H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: IANPTRHWHFOCBB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9923692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.887664
• LogD (pH = 7.4): 0.24104512
• Log P: 3.4044788
• 摩尔折射率: 102.4677 cm^3
• 极化性: 38.90654 Å^3
• 极化表面积: 66.84 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: 2.96
• LOG S: -4.39
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4