(2S,4S,5R)-2-ethyl-4-[(3-hydroxypropyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 623539
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCCO)(C(=O)O)CC)C
• Canonical SMILES: OCCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O
• InChI: InChI=1S/C19H28N2O5/c1-4-19(18(24)25)12-15(17(23)20-10-5-11-22)16(21(19)2)13-6-8-14(26-3)9-7-13/h6-9,15-16,22H,4-5,10-12H2,1-3H3,(H,20,23)(H,24,25)/t15-,16-,19-/m0/s1
• InChIKey: NJZSJLNOXCVGHO-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-4-[(3-hydroxypropyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-4-[(3-hydroxypropyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-4-{[(3-hydroxypropyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.324309
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6977307
• LogD (pH = 7.4): -1.6984489
• Log P: -1.6977346
• 摩尔折射率: 97.3048 cm^3
• 极化性: 38.112267 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.94
• LOG S: -4.73
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 8