(3S,4R)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 564881
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)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)c1cccn1C1CC1
• InChI: InChI=1S/C20H22N2O4/c1-26-18-7-3-2-5-14(18)15-11-21(12-16(15)20(24)25)19(23)17-6-4-10-22(17)13-8-9-13/h2-7,10,13,15-16H,8-9,11-12H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: UTYSAPMKQKRMFL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1564364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7259191
• LogD (pH = 7.4): -0.97670174
• Log P: 2.0859191
• 摩尔折射率: 96.3307 cm^3
• 极化性: 36.715954 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: 0.73
• LOG S: -2.41
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5