(2S,4S)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 502324
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2c(CCc3cc(OC)ccc3)cccc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C21H24N2O4/c1-27-17-7-4-5-14(11-17)9-10-15-6-2-3-8-18(15)20(24)23-13-16(22)12-19(23)21(25)26/h2-8,11,16,19H,9-10,12-13,22H2,1H3,(H,25,26)/t16-,19-/m0/s1
• InChIKey: WMDQQJNLWTZSFR-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-L-proline

理论计算性质

JChem

• Acid pKa: 3.430301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22548705
• LogD (pH = 7.4): 0.22426532
• Log P: 0.22745626
• 摩尔折射率: 102.0775 cm^3
• 极化性: 39.324253 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.1
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6