(3aS,6aS)-2-methyl-5-(5-propyl-1,3,4-thiadiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 762271
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)CCC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCCc1nnc(s1)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C13H20N4O2S/c1-3-4-10-14-15-12(20-10)17-6-9-5-16(2)7-13(9,8-17)11(18)19/h9H,3-8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
• InChIKey: HLAOSQZXPPVGAV-ZANVPECISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3028965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6652027
• LogD (pH = 7.4): -1.6741346
• Log P: -1.6639534
• 摩尔折射率: 78.6293 cm^3
• 极化性: 29.220425 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -4.15
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4