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

• ChemBase编号: 638509
• 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(F)cccc1F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1c(F)cccc1F
• InChI: InChI=1S/C22H34F2N4O/c1-3-10-27-11-8-17(9-12-27)28-15-16(13-21(28)22(29)25-4-2)26-14-18-19(23)6-5-7-20(18)24/h5-7,16-17,21,26H,3-4,8-15H2,1-2H3,(H,25,29)/t16-,21-/m0/s1
• InChIKey: OKGGVGTUUZUIPD-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5915174
• LogD (pH = 7.4): -0.6224042
• Log P: 2.1534624
• 摩尔折射率: 112.3456 cm^3
• 极化性: 43.44161 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: -2.18
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5