(3aR,6aS)-5-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 519558
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1cc(Cn2ncnc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C
• InChI: InChI=1S/C18H21N5O3/c1-21-17(24)14-8-22(9-15(14)18(21)25)6-12-3-4-16(26-2)13(5-12)7-23-11-19-10-20-23/h3-5,10-11,14-15H,6-9H2,1-2H3/t14-,15+
• InChIKey: AWMJYLRNFJKJRR-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 18.257563
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9540854
• LogD (pH = 7.4): -1.2272868
• Log P: 0.014573736
• 摩尔折射率: 107.1079 cm^3
• 极化性: 36.24875 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.99
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5