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

• ChemBase编号: 819059
• 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)Cc1n(cnn1)CC)CN(C2)C)C(=O)O
• Canonical SMILES: CCn1cnnc1CN1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C13H21N5O2/c1-3-18-9-14-15-11(18)6-17-5-10-4-16(2)7-13(10,8-17)12(19)20/h9-10H,3-8H2,1-2H3,(H,19,20)/t10-,13-/m0/s1
• InChIKey: ZJEWDYSTSLRPCQ-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5028722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6545343
• LogD (pH = 7.4): -4.0050898
• Log P: -3.993373
• 摩尔折射率: 76.4136 cm^3
• 极化性: 28.591154 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: 0.21
• LOG S: -3.49
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4