(3aR,6aS)-2-methyl-5-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 781759
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)c1nnn(c1)CCN1CCNCC1)C2
• Canonical SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)CN(C2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H23N7O3/c1-20-14(24)11-8-22(9-12(11)15(20)25)16(26)13-10-23(19-18-13)7-6-21-4-2-17-3-5-21/h10-12,17H,2-9H2,1H3/t11-,12+
• InChIKey: ISIJBJUDPYTTCI-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-methyl-5-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-2-methyl-5-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-2-methyl-5-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 17.980143
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.1680126
• LogD (pH = 7.4): -3.8456035
• Log P: -2.0214221
• 摩尔折射率: 103.9466 cm^3
• 极化性: 35.242012 Å^3
• 极化表面积: 103.67 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: 1
• Log P: -3.06
• LOG S: -0.53
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 4