(3S,4R)-1-[2-(diethylamino)ethyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 731792
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)CCN(CC)CC)C(=O)O
• Canonical SMILES: CCN(CCN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O)CC
• InChI: InChI=1S/C18H28N2O3/c1-4-19(5-2)10-11-20-12-15(16(13-20)18(21)22)14-8-6-7-9-17(14)23-3/h6-9,15-16H,4-5,10-13H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: UERCEMPLOLECLY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5867543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1985679
• LogD (pH = 7.4): -0.69570833
• Log P: -0.6898014
• 摩尔折射率: 92.1611 cm^3
• 极化性: 35.934658 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8