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

• ChemBase编号: 457537
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCCc4ccccc4)CC3)CCC2)n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1n[nH]c(=O)c2c1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C27H30N4O3/c32-24(14-6-10-19-8-2-1-3-9-19)30-17-15-23-20(18-30)11-7-16-31(23)27(34)25-21-12-4-5-13-22(21)26(33)29-28-25/h1-5,8-9,12-13,20,23H,6-7,10-11,14-18H2,(H,29,33)/t20-,23+/m1/s1
• InChIKey: MOEPKLFGBZDSKK-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-decahydro-1,6-naphthyridine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[(4aR*,8aS*)-6-(4-phenylbutanoyl)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): 2.8625724
• LogD (pH = 7.4): 2.8624249
• Log P: 2.8625748
• 摩尔折射率: 130.3388 cm^3
• 极化性: 49.479115 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.8
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5