2-{2-[(4aR,8aS)-6-(2-methylpropyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-benzyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 393186
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1[C@@H]2[C@@H](CN(CC2)CC(C)C)CCC1
• Canonical SMILES: CC(CN1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C29H36N4O2/c1-21(2)18-31-16-14-27-23(19-31)11-8-15-32(27)28(34)20-33-29(35)25-13-7-6-12-24(25)26(30-33)17-22-9-4-3-5-10-22/h3-7,9-10,12-13,21,23,27H,8,11,14-20H2,1-2H3/t23-,27+/m1/s1
• InChIKey: OAUIYNCAECLKFZ-KCWPFWIISA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4aR,8aS)-6-(2-methylpropyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-benzyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(4aR,8aS)-6-(2-methylpropyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-benzylphthalazin-1-one
• 别名: 4-benzyl-2-{2-[(4aR*,8aS*)-6-isobutyloctahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.578544
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2865724
• LogD (pH = 7.4): 1.2996968
• Log P: 3.7329113
• 摩尔折射率: 139.7962 cm^3
• 极化性: 53.484844 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.2
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5