(3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 497408
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2cn(cc2)C(C)(C)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H26N2O3/c1-14-7-5-6-8-16(14)17-12-22(13-18(17)20(25)26)19(24)15-9-10-23(11-15)21(2,3)4/h5-11,17-18H,12-13H2,1-4H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: KJLGQAVJGAYPFG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-tert-butylpyrrole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1203213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0310404
• LogD (pH = 7.4): 0.3393498
• Log P: 3.4254057
• 摩尔折射率: 101.6256 cm^3
• 极化性: 38.506084 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4