1-{3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 641284
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H28N4O4/c25-16-5-10-22(19(28)21-16)11-6-17(26)24-12-8-20(14-24)7-2-9-23(18(20)27)13-15-3-1-4-15/h5,10,15H,1-4,6-9,11-14H2,(H,21,25,28)
• InChIKey: MIKNWOBKVTZVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09917928
• LogD (pH = 7.4): -0.101015724
• Log P: -0.09915439
• 摩尔折射率: 102.4215 cm^3
• 极化性: 39.32401 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.47
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5