2-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 479863
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-13-7-8-15-10-22(11-16(15)9-13)19(24)12-23-20(25)18-6-4-3-5-17(18)14(2)21-23/h3-7,15-16H,8-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: BDEFKFWDILROMT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3aR,7aS)-5-methyl-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)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 4-methyl-2-{2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.609008
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6196971
• LogD (pH = 7.4): 1.6196971
• Log P: 1.6196972
• 摩尔折射率: 97.8758 cm^3
• 极化性: 36.59577 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: 2.42
• LOG S: -3.73
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2