2-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 528128
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)Cc2nc([nH]c(=O)c2)N)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H25N5O3/c1-11(2)22-6-3-4-17(15(22)25)5-7-21(10-17)14(24)9-12-8-13(23)20-16(18)19-12/h8,11H,3-7,9-10H2,1-2H3,(H3,18,19,20,23)
• InChIKey: IGIYHZPNAOGUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.1411705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.876733
• LogD (pH = 7.4): -0.8666631
• Log P: -0.85950047
• 摩尔折射率: 93.3989 cm^3
• 极化性: 35.173233 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: 0.04
• LOG S: -3.08
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3