(3S,4R)-1-[2-(morpholin-4-yl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 749207
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: [C@@H]1([C@@H](CN(C1)CCN1CCOCC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C17H24N2O3/c20-17(21)16-13-19(7-6-18-8-10-22-11-9-18)12-15(16)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: MLNUYBDACJAJHM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(morpholin-4-yl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(morpholin-4-yl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-morpholin-4-ylethyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4447653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.473908
• LogD (pH = 7.4): -1.458491
• Log P: -1.4578441
• 摩尔折射率: 85.2752 cm^3
• 极化性: 33.383133 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.62
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5