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

• ChemBase编号: 676996
• 分子式: C24H39FN4O
• 平均质量: 418.5910632
• 单一同位素质量: 418.31079011
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1CCN(CC1)CCC)C(C)C
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)C(C)C
• InChI: InChI=1S/C24H39FN4O/c1-4-13-28-14-10-20(11-15-28)27-21-16-23(29(17-21)18(2)3)24(30)26-12-9-19-7-5-6-8-22(19)25/h5-8,18,20-21,23,27H,4,9-17H2,1-3H3,(H,26,30)/t21-,23+/m1/s1
• InChIKey: NXYUQYZJGLZKLR-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.079733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9442887
• LogD (pH = 7.4): -0.34472162
• Log P: 2.7159967
• 摩尔折射率: 121.303 cm^3
• 极化性: 47.455963 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -2.46
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6