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

• ChemBase编号: 649265
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C16H20N2O3/c1-10-3-4-11-8-18(9-12(11)5-10)16(20)13-6-14(19)15(21-2)7-17-13/h3,6-7,11-12H,4-5,8-9H2,1-2H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: NDJKIXAIVARSKZ-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8503101
• LogD (pH = 7.4): 0.844556
• Log P: 0.8503849
• 摩尔折射率: 82.5385 cm^3
• 极化性: 30.412247 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.42
• LOG S: -1.66
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2