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

• ChemBase编号: 645156
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H23NO3/c1-14-5-2-3-8-18(14)19-12-23(13-20(19)22(25)26)21(24)17-10-9-15-6-4-7-16(15)11-17/h2-3,5,8-11,19-20H,4,6-7,12-13H2,1H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: HJQOACXCAJPRKB-VQTJNVASSA-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-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2138453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7699773
• LogD (pH = 7.4): 1.051581
• Log P: 4.0755715
• 摩尔折射率: 101.0457 cm^3
• 极化性: 38.14537 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.75
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3