6-{2-[(3aS,6aS)-1-cyclohexanecarbonyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-oxoethyl}-2-amino-3,4-dihydropyrimidin-4-one

• ChemBase编号: 668184
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1([C@@H]2CN(C(=O)Cc3nc([nH]c(=O)c3)N)C[C@@H]2CC1)C(=O)C1CCCCC1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)N(CC2)C(=O)C1CCCCC1)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C19H27N5O3/c20-19-21-14(8-16(25)22-19)9-17(26)23-10-13-6-7-24(15(13)11-23)18(27)12-4-2-1-3-5-12/h8,12-13,15H,1-7,9-11H2,(H3,20,21,22,25)/t13-,15+/m0/s1
• InChIKey: GLYOLMHPGRIDRU-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(3aS,6aS)-1-cyclohexanecarbonyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-oxoethyl}-2-amino-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{2-[(3aS,6aS)-1-cyclohexanecarbonyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-oxoethyl}-2-amino-3H-pyrimidin-4-one
• 别名: 2-amino-6-{2-[(3aS,6aS)-1-(cyclohexylcarbonyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.141176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29033643
• LogD (pH = 7.4): -0.27894142
• Log P: -0.27175888
• 摩尔折射率: 100.3625 cm^3
• 极化性: 38.12042 Å^3
• 极化表面积: 108.1 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: 2
• Log P: 0.56
• LOG S: -2.4
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3