(3aS,6aS)-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 628718
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CNC3)C(=O)O)[nH]nc2c1CCCC2
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H20N4O3/c20-13(12-10-3-1-2-4-11(10)17-18-12)19-6-9-5-16-7-15(9,8-19)14(21)22/h9,16H,1-8H2,(H,17,18)(H,21,22)/t9-,15-/m0/s1
• InChIKey: MDAHFTUAKSNILP-VFZGTOFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.996152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.777232
• LogD (pH = 7.4): -2.7762144
• Log P: -2.77616
• 摩尔折射率: 79.928 cm^3
• 极化性: 30.019325 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: -1.23
• LOG S: -1.68
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2