(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 760214
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(CC1)CC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCN1CCC(CC1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c1-2-20-9-7-15(8-10-20)21-11-16(17(12-21)18(22)23)13-3-5-14(19)6-4-13/h3-6,15-17H,2,7-12H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: MTYSHEDJBKERJC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1-ethylpiperidin-4-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4277873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6589658
• LogD (pH = 7.4): -1.0481845
• Log P: -0.758645
• 摩尔折射率: 88.5977 cm^3
• 极化性: 34.192585 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.95
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4