(3aR,6aS)-5-(2,3-dihydro-1H-indene-5-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 336671
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1cc2c(cc1)CCC2)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-2-8-21-11-20(19(25)26)12-22(10-16(20)18(21)24)17(23)15-7-6-13-4-3-5-14(13)9-15/h2,6-7,9,16H,1,3-5,8,10-12H2,(H,25,26)/t16-,20+/m0/s1
• InChIKey: FRHYUVPKRLVAAV-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(2,3-dihydro-1H-indene-5-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(2,3-dihydro-1H-indene-5-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-allyl-5-(2,3-dihydro-1H-inden-5-ylcarbonyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.958183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0578278
• LogD (pH = 7.4): -1.5750616
• Log P: 1.6075047
• 摩尔折射率: 96.3165 cm^3
• 极化性: 36.278 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4