(3aS,6aS)-2-{5-[(dimethylamino)methyl]furan-2-carbonyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 497932
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(cc3)CN(C)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O)C
• InChI: InChI=1S/C16H23N3O4/c1-17(2)8-12-4-5-13(23-12)14(20)19-7-11-6-18(3)9-16(11,10-19)15(21)22/h4-5,11H,6-10H2,1-3H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: MHISDEFAJDBBIV-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1914494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3221354
• LogD (pH = 7.4): -3.6648545
• Log P: -3.4254081
• 摩尔折射率: 85.4105 cm^3
• 极化性: 32.46034 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.57
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4