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

• ChemBase编号: 516134
• 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)NCc1cc(c(cc1)F)F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H34F2N4O/c1-3-9-27-10-7-18(8-11-27)28-15-17(13-21(28)22(29)25-4-2)26-14-16-5-6-19(23)20(24)12-16/h5-6,12,17-18,21,26H,3-4,7-11,13-15H2,1-2H3,(H,25,29)/t17-,21-/m0/s1
• InChIKey: LUSYZJAOMNAGQN-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.621449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2324224
• LogD (pH = 7.4): -1.4443252
• Log P: 2.1534624
• 摩尔折射率: 112.3456 cm^3
• 极化性: 43.43974 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: 2.87
• LOG S: -2.4
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5