(2S,4S,5R)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 351162
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1([C@H]([C@@H](C(=O)NC(CO)CO)C[C@]1(C(=O)O)C)c1c(C)cccc1)C
• Canonical SMILES: OCC(NC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)CO
• InChI: InChI=1S/C18H26N2O5/c1-11-6-4-5-7-13(11)15-14(16(23)19-12(9-21)10-22)8-18(2,17(24)25)20(15)3/h4-7,12,14-15,21-22H,8-10H2,1-3H3,(H,19,23)(H,24,25)/t14-,15-,18-/m0/s1
• InChIKey: PGKXVKNFXBPBSQ-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6015681
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.239458
• LogD (pH = 7.4): -2.239837
• Log P: -2.2394385
• 摩尔折射率: 92.4559 cm^3
• 极化性: 36.150013 Å^3
• 极化表面积: 110.1 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: 6
• 质子供体: 4
• Log P: 0.51
• LOG S: -4.26
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6