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

• ChemBase编号: 502540
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c1(c2c(oc1)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)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C18H21NO3/c1-11-5-6-12-8-19(9-13(12)7-11)18(21)14-10-22-16-4-2-3-15(20)17(14)16/h5,10,12-13H,2-4,6-9H2,1H3/t12-,13+/m1/s1
• InChIKey: WEZAIQVHFJYOJU-OLZOCXBDSA-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]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038281
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9260504
• LogD (pH = 7.4): 1.9260504
• Log P: 1.9260504
• 摩尔折射率: 85.026 cm^3
• 极化性: 31.611038 Å^3
• 极化表面积: 50.52 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: 2.38
• LOG S: -3.42
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 1