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

• ChemBase编号: 467492
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: Cc1n[nH]c(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H25N5O3/c1-11-17-14(19-18-11)8-20-6-12-7-21(13-2-4-24-5-3-13)10-16(12,9-20)15(22)23/h12-13H,2-10H2,1H3,(H,22,23)(H,17,18,19)/t12-,16-/m0/s1
• InChIKey: XGTSYAQPMPXPHD-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-methyl-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-[(5-methyl-2H-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-[(3-methyl-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: 2.3917906
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8317242
• LogD (pH = 7.4): -3.4709003
• Log P: -3.4605298
• 摩尔折射率: 89.5587 cm^3
• 极化性: 34.091434 Å^3
• 极化表面积: 94.58 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: 2
• Log P: 1.66
• LOG S: -5.13
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 4