(3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 485755
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(CCOC)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC)C
• InChI: InChI=1S/C18H26N2O5/c1-19(7-8-24-2)12-17(21)20-10-15(16(11-20)18(22)23)13-5-4-6-14(9-13)25-3/h4-6,9,15-16H,7-8,10-12H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: JBCVZJUIZMQMHC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[N-(2-methoxyethyl)-N-methylglycyl]-4-(3-methoxyphenyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9081001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2572474
• LogD (pH = 7.4): -2.5697286
• Log P: -2.2660913
• 摩尔折射率: 93.3885 cm^3
• 极化性: 36.350533 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 0.6
• LOG S: -2.27
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 8