(2R,4R)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 334220
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)([C@@H]1NC[C@@H](C1)O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H30FN3O2/c1-23(20(26)19-12-17(25)13-22-19)14-15-6-9-24(10-7-15)11-8-16-4-2-3-5-18(16)21/h2-5,15,17,19,22,25H,6-14H2,1H3/t17-,19-/m1/s1
• InChIKey: ABXOVDIILHJLPI-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-4-hydroxy-N-methyl-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.82619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9699736
• LogD (pH = 7.4): -1.8660815
• Log P: 1.0388136
• 摩尔折射率: 100.8509 cm^3
• 极化性: 39.11879 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6