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

• ChemBase编号: 723648
• 分子式: C25H23F3N4O3
• 平均质量: 484.4703296
• 单一同位素质量: 484.17222528
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)CCC2)n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C25H23F3N4O3/c26-25(27,28)17-9-7-15(8-10-17)23(34)31-13-11-20-16(14-31)4-3-12-32(20)24(35)21-18-5-1-2-6-19(18)22(33)30-29-21/h1-2,5-10,16,20H,3-4,11-14H2,(H,30,33)/t16-,20+/m1/s1
• InChIKey: NPPIGRILIDCTFA-UZLBHIALSA-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]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one
• 别名: 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

• Acid pKa: 10.809418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8711183
• LogD (pH = 7.4): 2.8709707
• Log P: 2.8711205
• 摩尔折射率: 123.0591 cm^3
• 极化性: 44.880783 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 1.97
• LOG S: -6.54
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2