(2S,4R)-4-{[(2,6-difluorophenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 736244
• 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)NCc1c(F)cccc1F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1c(F)cccc1F
• InChI: InChI=1S/C21H32F2N4O/c1-3-9-26-10-7-16(8-11-26)27-14-15(12-20(27)21(28)24-2)25-13-17-18(22)5-4-6-19(17)23/h4-6,15-16,20,25H,3,7-14H2,1-2H3,(H,24,28)/t15-,20+/m1/s1
• InChIKey: BSBRRPXDCZOQLQ-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2,6-difluorophenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2,6-difluorophenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,6-difluorobenzyl)amino]-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.441379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9480813
• LogD (pH = 7.4): -0.9790294
• Log P: 1.7966545
• 摩尔折射率: 107.597 cm^3
• 极化性: 41.605404 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: 2.41
• LOG S: -1.67
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5