(2S,4R)-4-[(1-ethylpiperidin-4-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 782710
• 分子式: C23H37FN4O
• 平均质量: 404.5644832
• 单一同位素质量: 404.29514004
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1CCN(CC1)CC)C(C)C
• Canonical SMILES: CCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)C(C)C
• InChI: InChI=1S/C23H37FN4O/c1-4-27-13-10-19(11-14-27)26-20-15-22(28(16-20)17(2)3)23(29)25-12-9-18-7-5-6-8-21(18)24/h5-8,17,19-20,22,26H,4,9-16H2,1-3H3,(H,25,29)/t20-,22+/m1/s1
• InChIKey: ZXOOQVULQNBKRX-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(1-ethylpiperidin-4-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(1-ethylpiperidin-4-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(1-ethyl-4-piperidinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.079731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2523558
• LogD (pH = 7.4): -0.64870346
• Log P: 2.1934743
• 摩尔折射率: 116.779 cm^3
• 极化性: 45.613808 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -2.06
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6