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

• ChemBase编号: 577373
• 分子式: C13H18ClN5O3
• 平均质量: 327.76672
• 单一同位素质量: 327.10981714
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1nc(n[nH]1)Cl)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1[nH]nc(n1)Cl)C(=O)O
• InChI: InChI=1S/C13H18ClN5O3/c1-18-4-8-5-19(7-13(8,6-18)11(21)22)10(20)3-2-9-15-12(14)17-16-9/h8H,2-7H2,1H3,(H,21,22)(H,15,16,17)/t8-,13-/m1/s1
• InChIKey: YZOWCRDUCWZEOQ-AMIZOPFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8205771
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3872745
• LogD (pH = 7.4): -3.4322104
• Log P: -3.3880785
• 摩尔折射率: 81.0373 cm^3
• 极化性: 30.498884 Å^3
• 极化表面积: 102.42 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: 2
• Log P: 0.23
• LOG S: -3.1
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4