(2S,4S)-4-{[(2,6-difluorophenyl)methyl]amino}-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 405962
• 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(F)cccc1F)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1c(F)cccc1F
• InChI: InChI=1S/C24H25F2N3O/c1-27-24(30)23-12-18(28-13-20-21(25)10-5-11-22(20)26)15-29(23)14-17-8-4-7-16-6-2-3-9-19(16)17/h2-11,18,23,28H,12-15H2,1H3,(H,27,30)/t18-,23-/m0/s1
• InChIKey: ARGSREXGQOFGJU-MBSDFSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2,6-difluorophenyl)methyl]amino}-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2,6-difluorophenyl)methyl]amino}-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,6-difluorobenzyl)amino]-N-methyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.538246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9839301
• LogD (pH = 7.4): 2.8828106
• Log P: 3.6044679
• 摩尔折射率: 113.9361 cm^3
• 极化性: 44.97917 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: -3.43
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6