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

• ChemBase编号: 682618
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)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(Cc2ccccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C30H38N4O2/c1-22(2)14-17-32-18-15-28-24(20-32)11-8-16-33(28)29(35)21-34-30(36)26-13-7-6-12-25(26)27(31-34)19-23-9-4-3-5-10-23/h3-7,9-10,12-13,22,24,28H,8,11,14-21H2,1-2H3/t24-,28-/m1/s1
• InChIKey: GDAUVUONALRJHN-UFHPHHKVSA-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-benzyl-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-benzylphthalazin-1-one
• 别名: 4-benzyl-2-{2-[(4aR*,8aR*)-6-(3-methylbutyl)octahydro-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): 0.64698476
• LogD (pH = 7.4): 1.6163833
• Log P: 4.0995264
• 摩尔折射率: 144.4742 cm^3
• 极化性: 55.32826 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -6.02
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6