(3aS,6aS)-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 745692
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc(nn1C)C)C(=O)O
• Canonical SMILES: Cc1nn(c(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C17H27N5O3/c1-12-18-15(20(2)19-12)9-21-7-13-8-22(14-3-5-25-6-4-14)11-17(13,10-21)16(23)24/h13-14H,3-11H2,1-2H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: SKTTVIVZTHMMFI-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4442391
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.924903
• LogD (pH = 7.4): -3.401466
• Log P: -3.3893304
• 摩尔折射率: 104.7747 cm^3
• 极化性: 35.845257 Å^3
• 极化表面积: 83.72 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: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.34
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4