(2S,4R)-4-{[(2,4-difluorophenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 664970
• 分子式: C24H25F2N3O
• 平均质量: 409.4716064
• 单一同位素质量: 409.19656888
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(cc(cc1)F)F)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1ccc(cc1F)F
• InChI: InChI=1S/C24H25F2N3O/c1-27-24(30)23-12-21(28-13-19-8-9-20(25)11-22(19)26)15-29(23)14-16-6-7-17-4-2-3-5-18(17)10-16/h2-11,21,23,28H,12-15H2,1H3,(H,27,30)/t21-,23+/m1/s1
• InChIKey: WSWIPFLSOISFGO-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2,4-difluorophenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2,4-difluorophenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,4-difluorobenzyl)amino]-N-methyl-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.720211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7590419
• LogD (pH = 7.4): 2.5718806
• Log P: 3.6044679
• 摩尔折射率: 113.9361 cm^3
• 极化性: 44.978577 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.2
• LOG S: -4.42
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6