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

• ChemBase编号: 749615
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: [C@@]12([C@H](CN(C1)CCn1c(nnc1)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)CCn1cnnc1C)C(=O)O
• InChI: InChI=1S/C13H21N5O2/c1-10-15-14-9-18(10)4-3-17-6-11-5-16(2)7-13(11,8-17)12(19)20/h9,11H,3-8H2,1-2H3,(H,19,20)/t11-,13-/m0/s1
• InChIKey: UAEYOZVRFCIIPI-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9610868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.3806005
• LogD (pH = 7.4): -4.6792507
• Log P: -4.254077
• 摩尔折射率: 76.2551 cm^3
• 极化性: 28.518526 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.03
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4