2-{2-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 614373
• 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)c1ccccc1)CC(=O)N1[C@H]2[C@@H](CN(CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC[C@@H]2[C@@H](C1)CCCN2C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C29H36N4O2/c1-21(2)14-17-31-18-15-26-23(19-31)11-8-16-32(26)27(34)20-33-29(35)25-13-7-6-12-24(25)28(30-33)22-9-4-3-5-10-22/h3-7,9-10,12-13,21,23,26H,8,11,14-20H2,1-2H3/t23-,26-/m1/s1
• InChIKey: IHKWOIODTIKHDZ-ZEQKJWHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(4aR,8aR)-6-(3-methylbutyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[(4aR*,8aR*)-6-(3-methylbutyl)octahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}-4-phenyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.578062
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71435046
• LogD (pH = 7.4): 1.683749
• Log P: 4.166892
• 摩尔折射率: 139.925 cm^3
• 极化性: 53.471416 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: 3.69
• LOG S: -5.84
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5