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

• ChemBase编号: 354639
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1[C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-28-25(31)22-12-6-5-11-21(22)24(27-28)26(32)30-15-7-10-20-18-29(17-14-23(20)30)16-13-19-8-3-2-4-9-19/h2-6,8-9,11-12,20,23H,7,10,13-18H2,1H3/t20-,23+/m1/s1
• InChIKey: ZEJTWSGZLKJIOX-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aR,8aS)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(4aR,8aS)-6-(2-phenylethyl)-octahydro-1,6-naphthyridine-1-carbonyl]-2-methylphthalazin-1-one
• 别名: 2-methyl-4-{[(4aR*,8aS*)-6-(2-phenylethyl)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): -0.20788956
• LogD (pH = 7.4): 1.153468
• Log P: 3.1490135
• 摩尔折射率: 126.408 cm^3
• 极化性: 47.87484 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4