(2S,4S)-4-{[(2,4-difluorophenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 449973
• 分子式: C23H36F2N4O
• 平均质量: 422.5549464
• 单一同位素质量: 422.28571823
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1c(cc(cc1)F)F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1ccc(cc1F)F
• InChI: InChI=1S/C23H36F2N4O/c1-4-9-28-10-7-20(8-11-28)29-15-19(13-22(29)23(30)27-16(2)3)26-14-17-5-6-18(24)12-21(17)25/h5-6,12,16,19-20,22,26H,4,7-11,13-15H2,1-3H3,(H,27,30)/t19-,22-/m0/s1
• InChIKey: WNGYGSHWLNFYQL-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2,4-difluorophenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2,4-difluorophenyl)methyl]amino}-N-isopropyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,4-difluorobenzyl)amino]-N-isopropyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.551964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5431376
• LogD (pH = 7.4): -0.5918538
• Log P: 2.5700374
• 摩尔折射率: 116.7644 cm^3
• 极化性: 45.27872 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: 3.25
• LOG S: -2.79
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5