4-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 582702
• 分子式: C26H25F3N4O3
• 平均质量: 498.4969096
• 单一同位素质量: 498.18787534
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1[C@@H]2[C@@H](CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C26H25F3N4O3/c1-31-24(35)20-7-3-2-6-19(20)22(30-31)25(36)33-13-4-5-17-15-32(14-12-21(17)33)23(34)16-8-10-18(11-9-16)26(27,28)29/h2-3,6-11,17,21H,4-5,12-15H2,1H3/t17-,21+/m1/s1
• InChIKey: LOXHTJQWAKVHEU-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridine-1-carbonyl]-2-methylphthalazin-1-one
• 别名: 2-methyl-4-{[(4aR*,8aS*)-6-[4-(trifluoromethyl)benzoyl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0947962
• LogD (pH = 7.4): 3.0947967
• Log P: 3.0947967
• 摩尔折射率: 127.9558 cm^3
• 极化性: 46.70108 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -6.36
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2