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

• ChemBase编号: 564648
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)c1cc2c(OCCC2)cc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)CCCO2)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-2-20-10-19(18(24)25)11-21(9-14(19)17(20)23)16(22)13-5-6-15-12(8-13)4-3-7-26-15/h5-6,8,14H,2-4,7,9-11H2,1H3,(H,24,25)/t14-,19+/m0/s1
• InChIKey: XRIUJKDKRVEXGN-IFXJQAMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.751137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1972499
• LogD (pH = 7.4): -2.7319853
• Log P: 0.55216324
• 摩尔折射率: 93.395 cm^3
• 极化性: 35.483715 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3