5-{2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 794449
• 分子式: C20H28N4O5
• 平均质量: 404.46012
• 单一同位素质量: 404.20597002
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H28N4O5/c25-16-3-4-20(13-24(16)12-15-2-1-9-29-15)5-7-23(8-6-20)17(26)10-14-11-21-19(28)22-18(14)27/h11,15H,1-10,12-13H2,(H2,21,22,27,28)
• InChIKey: IWZBGTGYSUXYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-oxo-2-[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3919008
• LogD (pH = 7.4): -1.3941528
• Log P: -1.3918717
• 摩尔折射率: 103.6252 cm^3
• 极化性: 40.05889 Å^3
• 极化表面积: 108.05 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: 2
• Log P: -0.42
• LOG S: -3.1
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 4