(3S,4S)-4-propyl-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 771376
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1c2c(ncc1)cccc2)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H22N2O2/c1-2-5-13-10-20(12-16(13)18(21)22)11-14-8-9-19-17-7-4-3-6-15(14)17/h3-4,6-9,13,16H,2,5,10-12H2,1H3,(H,21,22)/t13-,16-/m1/s1
• InChIKey: LXWBFEGELUWQHV-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-propyl-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-propyl-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-propyl-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.815184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3724292
• LogD (pH = 7.4): 0.3796278
• Log P: 0.37977752
• 摩尔折射率: 85.8225 cm^3
• 极化性: 34.840557 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.86
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5