(3S,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 557215
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2cn(cc2)C(C)(C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-17(2,3)19-7-6-12(8-19)15(20)18-9-13(11-4-5-11)14(10-18)16(21)22/h6-8,11,13-14H,4-5,9-10H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: RFVSXRMDMBJZLJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9842649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52144456
• LogD (pH = 7.4): -1.1219852
• Log P: 2.0460422
• 摩尔折射率: 83.8368 cm^3
• 极化性: 31.96846 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: 1.11
• LOG S: -2.37
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4