(2S,4R)-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 714296
• 分子式: C22H34F2N4O
• 平均质量: 408.5283664
• 单一同位素质量: 408.27006817
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(ccc(c1)F)F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1cc(F)ccc1F
• InChI: InChI=1S/C22H34F2N4O/c1-3-9-27-10-7-19(8-11-27)28-15-18(13-21(28)22(29)25-4-2)26-14-16-12-17(23)5-6-20(16)24/h5-6,12,18-19,21,26H,3-4,7-11,13-15H2,1-2H3,(H,25,29)/t18-,21+/m1/s1
• InChIKey: DWMDIIGJAONJDX-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,5-difluorobenzyl)amino]-N-ethyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.385997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9086902
• LogD (pH = 7.4): -0.9458897
• Log P: 2.1534624
• 摩尔折射率: 112.3456 cm^3
• 极化性: 43.44215 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: 2.94
• LOG S: -2.36
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5