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

• ChemBase编号: 554685
• 分子式: C25H27F2N3O
• 平均质量: 423.4981864
• 单一同位素质量: 423.21221894
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(c(cc1)F)F)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H27F2N3O/c1-2-28-25(31)24-13-20(29-14-17-10-11-22(26)23(27)12-17)16-30(24)15-19-8-5-7-18-6-3-4-9-21(18)19/h3-12,20,24,29H,2,13-16H2,1H3,(H,28,31)/t20-,24-/m0/s1
• InChIKey: OJYMJZDWISSCLE-RDPSFJRHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.706385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6806155
• LogD (pH = 7.4): 2.4836068
• Log P: 3.9612758
• 摩尔折射率: 118.6847 cm^3
• 极化性: 46.819786 Å^3

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 4.66
• LOG S: -4.2