(4aR,8aS)-6-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 492316
• 分子式: C26H26ClF3N4O
• 平均质量: 502.9590496
• 单一同位素质量: 502.17472381
• SMILES: N1([C@@H]2[C@@H](CN(Cc3n(c4ncc(cc4)Cl)ccc3)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H26ClF3N4O/c27-21-8-9-24(31-14-21)33-12-1-2-22(33)17-32-13-11-23-19(16-32)5-10-25(35)34(23)15-18-3-6-20(7-4-18)26(28,29)30/h1-4,6-9,12,14,19,23H,5,10-11,13,15-17H2/t19-,23+/m1/s1
• InChIKey: NFPARLMVWKIOSY-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-[4-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0092397
• LogD (pH = 7.4): 3.7561378
• Log P: 4.904579
• 摩尔折射率: 140.1407 cm^3
• 极化性: 48.903812 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5