2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 757635
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N3O2/c1-13-16-8-4-5-9-17(16)19(24)22(20-13)12-18(23)21-10-14-6-2-3-7-15(14)11-21/h2-5,8-9,14-15H,6-7,10-12H2,1H3/t14-,15+
• InChIKey: SILZJFKKKGSAHB-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.60901
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3763359
• LogD (pH = 7.4): 1.3763359
• Log P: 1.3763359
• 摩尔折射率: 93.5938 cm^3
• 极化性: 34.756065 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2