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

• ChemBase编号: 777630
• 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)CCn1c(nnc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)CCn1cnnc1C
• InChI: InChI=1S/C17H27N5O3/c1-13-19-18-12-21(13)5-4-20-8-14-9-22(15-2-6-25-7-3-15)11-17(14,10-20)16(23)24/h12,14-15H,2-11H2,1H3,(H,23,24)/t14-,17-/m0/s1
• InChIKey: BVZICYLEJKIQMR-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9537623
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -6.527042
• LogD (pH = 7.4): -4.796291
• Log P: -4.2625246
• 摩尔折射率: 94.7306 cm^3
• 极化性: 35.857376 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.12
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5