4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 380098
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=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)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-12-7-8-13-10-22(11-14(13)9-12)19(24)17-15-5-3-4-6-16(15)18(23)21(2)20-17/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: QIGGYHJYVZHQHT-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1013079
• LogD (pH = 7.4): 2.101308
• Log P: 2.101308
• 摩尔折射率: 93.5861 cm^3
• 极化性: 34.75043 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.21
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1