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

• ChemBase编号: 743053
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)c2cn(cc2)C(C)(C)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H26N2O4/c1-21(2,3)23-9-8-15(11-23)19(24)22-12-17(18(13-22)20(25)26)14-6-5-7-16(10-14)27-4/h5-11,17-18H,12-13H2,1-4H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: QLEAORMSZDPBIK-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-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-tert-butylpyrrole-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9033048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1518002
• LogD (pH = 7.4): -0.45756915
• Log P: 2.754313
• 摩尔折射率: 103.0476 cm^3
• 极化性: 39.271965 Å^3
• 极化表面积: 71.77 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5