1-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 749369
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C)C(=O)C
• InChI: InChI=1S/C17H22N2O2/c1-10-15(11(2)18-16(10)12(3)20)17(21)19-8-13-6-4-5-7-14(13)9-19/h4-5,13-14,18H,6-9H2,1-3H3/t13-,14+
• InChIKey: RFLOHDLDYIDRTB-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-{4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.4703
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7409865
• LogD (pH = 7.4): 1.7409834
• Log P: 1.7409866
• 摩尔折射率: 85.1604 cm^3
• 极化性: 31.175522 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.0
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2