3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 490706
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c2c([nH]c1C)CCCC2=O)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)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C19H24N2O2/c1-11-6-7-13-9-21(10-14(13)8-11)19(23)17-12(2)20-15-4-3-5-16(22)18(15)17/h6,13-14,20H,3-5,7-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: HRXOCLNYWBPWAI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.903695
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0652502
• LogD (pH = 7.4): 2.0652385
• Log P: 2.0652504
• 摩尔折射率: 92.4211 cm^3
• 极化性: 34.205067 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.82
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1