(3aS,6aS)-5-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-N,N-diethyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase编号: 640554
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]2N(C(=O)N(CC)CC)CC[C@H]2C1
• Canonical SMILES: CCN(C(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)Cc1c(C)nc([nH]c1=O)C)CC
• InChI: InChI=1S/C19H29N5O3/c1-5-22(6-2)19(27)24-8-7-14-10-23(11-16(14)24)17(25)9-15-12(3)20-13(4)21-18(15)26/h14,16H,5-11H2,1-4H3,(H,20,21,26)/t14-,16+/m0/s1
• InChIKey: LVMAKIXNWUSZKX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-N,N-diethyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC传统名: (3aS,6aS)-5-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-diethyl-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• 别名: (3aS,6aS)-5-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-N,N-diethylhexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1198589
• LogD (pH = 7.4): -1.125583
• Log P: -1.1197704
• 摩尔折射率: 102.9169 cm^3
• 极化性: 38.836628 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.65
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4