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

• ChemBase编号: 490361
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(CCOC)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C18H26N2O4/c1-13-6-4-5-7-14(13)15-10-20(11-16(15)18(22)23)17(21)12-19(2)8-9-24-3/h4-7,15-16H,8-12H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: SOPWCVJEKNMYFY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1695657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5243372
• LogD (pH = 7.4): -1.8393542
• Log P: -1.5280827
• 摩尔折射率: 91.9665 cm^3
• 极化性: 35.574368 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.61
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7