(3aR,6aR)-2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 437962
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: [C@]12([C@@H](CN(C(=O)c3sc4c(c3)CCCCC4)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cc2c(s1)CCCCC2)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-19-8-13-9-20(11-18(13,10-19)17(22)23)16(21)15-7-12-5-3-2-4-6-14(12)24-15/h7,13H,2-6,8-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: HLVKNWUQKALGIY-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.518564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26276407
• LogD (pH = 7.4): -0.26343024
• Log P: -0.26033008
• 摩尔折射率: 93.5106 cm^3
• 极化性: 35.51083 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2