(3aS,7aR)-5-methyl-2-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 735866
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1c(C)oc2c1C(=O)CCC2)C(=O)O
• InChI: InChI=1S/C19H24N2O5/c1-11-15(16-13(22)4-3-5-14(16)26-11)17(23)21-8-12-6-7-20(2)9-19(12,10-21)18(24)25/h12H,3-10H2,1-2H3,(H,24,25)/t12-,19-/m0/s1
• InChIKey: GCUAGATZJBFFRG-BUXKBTBVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3347437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3836503
• LogD (pH = 7.4): -2.4118764
• Log P: -2.3828545
• 摩尔折射率: 95.2625 cm^3
• 极化性: 35.743187 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 2