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

• ChemBase编号: 508053
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: [C@@]12(C(=O)N(Cc3cn(nc3)C)CCOC)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: COCCN(C(=O)[C@]12CNC[C@@H]2CN(C1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H27N5O2/c1-19-10-14-7-17-11-16(14,12-19)15(22)21(4-5-23-3)9-13-6-18-20(2)8-13/h6,8,14,17H,4-5,7,9-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: KOMIAPVDXWZMBP-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.503063 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.718298
• LogD (pH = 7.4): -4.7041364
• Log P: -1.1902442
• 摩尔折射率: 100.5381 cm^3

Provided by Chembridge

• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.3