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

• ChemBase编号: 525378
• 分子式: C26H29F2N3O
• 平均质量: 437.5247664
• 单一同位素质量: 437.227869
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1c(F)cccc1F)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1c(F)cccc1F)C
• InChI: InChI=1S/C26H29F2N3O/c1-17(2)30-26(32)25-13-20(29-14-22-23(27)11-6-12-24(22)28)16-31(25)15-19-9-5-8-18-7-3-4-10-21(18)19/h3-12,17,20,25,29H,13-16H2,1-2H3,(H,30,32)/t20-,25-/m0/s1
• InChIKey: SBBMVZGISGWPBY-CPJSRVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7038609
• LogD (pH = 7.4): 3.6307855
• Log P: 4.377851
• 摩尔折射率: 123.1035 cm^3
• 极化性: 48.664555 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.03
• LOG S: -4.31
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6