(2S,4S,5R)-2-ethyl-4-[(2-hydroxyethyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 682029
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCO)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCCO)C(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-4-18(17(23)24)11-14(16(22)19-9-10-21)15(20(18)2)12-5-7-13(25-3)8-6-12/h5-8,14-15,21H,4,9-11H2,1-3H3,(H,19,22)(H,23,24)/t14-,15-,18-/m0/s1
• InChIKey: KAYOWCZKQBADLY-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-4-[(2-hydroxyethyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-4-[(2-hydroxyethyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-4-{[(2-hydroxyethyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3161384
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7576926
• LogD (pH = 7.4): -1.7584113
• Log P: -1.757697
• 摩尔折射率: 92.4394 cm^3
• 极化性: 36.278263 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.63
• LOG S: -4.36
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7