(3aR,6aR)-N-[(2-hydroxyadamantan-2-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 787303
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCC1(C2CC3CC1CC(C2)C3)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCC1(O)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C19H31N3O2/c1-22-8-16-7-20-9-18(16,11-22)17(23)21-10-19(24)14-3-12-2-13(5-14)6-15(19)4-12/h12-16,20,24H,2-11H2,1H3,(H,21,23)/t12?,13?,14?,15?,16-,18-,19?/m1/s1
• InChIKey: FGTVWNJHTILLEM-OPTDUQHJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.96647
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.7402406
• LogD (pH = 7.4): -3.710053
• Log P: -0.109808624
• 摩尔折射率: 92.714 cm^3
• 极化性: 36.963078 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.56
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3