(3S,4S)-1-[2-(2-methoxyphenoxy)ethyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 581294
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)CCOc1c(OC)cccc1)C(C)C)C(=O)O
• Canonical SMILES: COc1ccccc1OCCN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-12(2)13-10-18(11-14(13)17(19)20)8-9-22-16-7-5-4-6-15(16)21-3/h4-7,12-14H,8-11H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: DKCFBEFBQRDIFI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(2-methoxyphenoxy)ethyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[2-(2-methoxyphenoxy)ethyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1485538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17458843
• LogD (pH = 7.4): -0.17526492
• Log P: -0.17355666
• 摩尔折射率: 84.2516 cm^3
• 极化性: 33.254524 Å^3
• 极化表面积: 59.0 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: 2.93
• LOG S: -6.01
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7