(2S,4S)-4-{[(3,4-difluorophenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 531991
• 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)NCc1cc(c(cc1)F)F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H36F2N4O/c1-4-9-28-10-7-19(8-11-28)29-15-18(13-22(29)23(30)27-16(2)3)26-14-17-5-6-20(24)21(25)12-17/h5-6,12,16,18-19,22,26H,4,7-11,13-15H2,1-3H3,(H,27,30)/t18-,22-/m0/s1
• InChIKey: KASZDDXHHZGBBU-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3,4-difluorophenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(3,4-difluorophenyl)methyl]amino}-N-isopropyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3,4-difluorobenzyl)amino]-N-isopropyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.559051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.81617
• LogD (pH = 7.4): -1.0277926
• Log P: 2.5700374
• 摩尔折射率: 116.7644 cm^3
• 极化性: 45.2767 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: 3.18
• LOG S: -2.9
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5