(3aS,6aS)-2-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 851889
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCC(=O)c1ccc(cc1)OC)CN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C19H24N2O5/c1-20-9-14-10-21(12-19(14,11-20)18(24)25)17(23)8-7-16(22)13-3-5-15(26-2)6-4-13/h3-6,14H,7-12H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: RXTKGNGWWJSQKR-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0051486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6347423
• LogD (pH = 7.4): -2.6516964
• Log P: -2.6344674
• 摩尔折射率: 95.1025 cm^3
• 极化性: 36.835823 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6