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

• ChemBase编号: 688783
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCC1=O)C
• InChI: InChI=1S/C19H29N5O4/c1-22(2)9-10-24-13-19(4-3-15(24)25)5-7-23(8-6-19)16(26)11-14-12-20-18(28)21-17(14)27/h12H,3-11,13H2,1-2H3,(H2,20,21,27,28)
• InChIKey: QKFUYMOCWLMOBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.699569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.646428
• LogD (pH = 7.4): -2.8933394
• Log P: -1.9853363
• 摩尔折射率: 103.3896 cm^3
• 极化性: 39.73725 Å^3
• 极化表面积: 102.06 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: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.12
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5