(3S,4R)-4-(2-methoxyphenyl)-1-[3-(morpholin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 543107
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCOCC1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C19H26N2O5/c1-25-17-5-3-2-4-14(17)15-12-21(13-16(15)19(23)24)18(22)6-7-20-8-10-26-11-9-20/h2-5,15-16H,6-13H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: NULBNWIGABGQEJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(morpholin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(morpholin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8737464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1836472
• LogD (pH = 7.4): -2.5308015
• Log P: -2.1957245
• 摩尔折射率: 96.1189 cm^3
• 极化性: 37.46656 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 0.89
• LOG S: -2.6
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6