3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 702050
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C17H22N2O3/c1-10-15(16-13(20)4-3-5-14(16)22-10)17(21)19-8-11-6-7-18(2)12(11)9-19/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: PNUAKNVDZBGFEP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 2-methyl-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103295
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2910181
• LogD (pH = 7.4): 0.32693335
• Log P: 0.65565467
• 摩尔折射率: 84.1636 cm^3
• 极化性: 31.477142 Å^3
• 极化表面积: 53.76 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.88
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1