(3aR,6aR)-2-methyl-N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 826201
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: [C@@]12(C(=O)NC34CC5(n6ncnc6)CC(C4)CC(C5)C3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NC12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C20H30N6O/c1-25-8-16-7-21-10-20(16,11-25)17(27)24-18-3-14-2-15(4-18)6-19(5-14,9-18)26-13-22-12-23-26/h12-16,21H,2-11H2,1H3,(H,24,27)/t14?,15?,16-,18?,19?,20-/m1/s1
• InChIKey: AVKYELNNMRXCGU-RMZCBNBASA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.224291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.046596
• LogD (pH = 7.4): -4.046455
• Log P: -0.58270943
• 摩尔折射率: 114.2114 cm^3
• 极化性: 40.030045 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3