(3aR,6aR)-2-cyclopentyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 570296
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C18H27N5O2/c1-12-6-16(24)22-15(21-12)8-20-17(25)18-10-19-7-13(18)9-23(11-18)14-4-2-3-5-14/h6,13-14,19H,2-5,7-11H2,1H3,(H,20,25)(H,21,22,24)/t13-,18-/m1/s1
• InChIKey: OGTRXILTQMUMSY-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.281825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.2104826
• LogD (pH = 7.4): -5.0652003
• Log P: -1.9958307
• 摩尔折射率: 96.1048 cm^3
• 极化性: 36.937744 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.31
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4