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

• ChemBase编号: 817534
• 分子式: C21H32F2N4O
• 平均质量: 394.5017864
• 单一同位素质量: 394.2544181
• SMILES: N1([C@H](C(=O)NC)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)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H32F2N4O/c1-3-8-26-9-6-17(7-10-26)27-14-16(12-20(27)21(28)24-2)25-13-15-4-5-18(22)19(23)11-15/h4-5,11,16-17,20,25H,3,6-10,12-14H2,1-2H3,(H,24,28)/t16-,20+/m1/s1
• InChIKey: VLOJBFSZRASVMN-UZLBHIALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.589003
• LogD (pH = 7.4): -1.8011034
• Log P: 1.7966545
• 摩尔折射率: 107.597 cm^3
• 极化性: 41.603542 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -1.87
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5