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

• ChemBase编号: 710895
• 分子式: C23H36F2N4O2
• 平均质量: 438.5543464
• 单一同位素质量: 438.28063285
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(cc(cc1)F)F)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1ccc(cc1F)F
• InChI: InChI=1S/C23H36F2N4O2/c1-3-9-28-10-6-20(7-11-28)29-16-19(14-22(29)23(30)26-8-12-31-2)27-15-17-4-5-18(24)13-21(17)25/h4-5,13,19-20,22,27H,3,6-12,14-16H2,1-2H3,(H,26,30)/t19-,22+/m1/s1
• InChIKey: NYTPZCWXEISTCP-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.493072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.362352
• LogD (pH = 7.4): -1.4116948
• Log P: 1.749679
• 摩尔折射率: 118.6405 cm^3
• 极化性: 45.993584 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.91
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7