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

• ChemBase编号: 459793
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N4O4/c23-14-4-8-21(17(26)19-14)11-15(24)22-9-6-18(12-22)5-1-7-20(16(18)25)10-13-2-3-13/h4,8,13H,1-3,5-7,9-12H2,(H,19,23,26)
• InChIKey: TUZXCHLJYIYAOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7807614
• LogD (pH = 7.4): -0.7826633
• Log P: -0.7807358
• 摩尔折射率: 93.1211 cm^3
• 极化性: 35.66611 Å^3
• 极化表面积: 90.03 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: -0.41
• LOG S: -2.79
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4