5-{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: 583369
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N4O4/c23-14(8-13-9-19-17(26)20-15(13)24)22-7-5-18(11-22)4-1-6-21(16(18)25)10-12-2-3-12/h9,12H,1-8,10-11H2,(H2,19,20,24,26)
• InChIKey: XBALLOXHSDCVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{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: 5-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{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

Provided by Chembridge

• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.43

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96254796
• LogD (pH = 7.4): -0.96479887
• Log P: -0.9625178
• 摩尔折射率: 92.7633 cm^3
• 极化性: 35.66611 Å^3
• 极化表面积: 98.82 Å^2