6-({8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 710002
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)Cc2cc(=O)[nH]c(=O)[nH]2)CCC1=O)C
• InChI: InChI=1S/C18H29N5O3/c1-21(2)8-9-23-13-18(6-4-16(23)25)5-3-7-22(12-18)11-14-10-15(24)20-17(26)19-14/h10H,3-9,11-13H2,1-2H3,(H2,19,20,24,26)
• InChIKey: GADXRDHIFLLAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}methyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.718129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.8494034
• LogD (pH = 7.4): -2.4311428
• Log P: -1.1401006
• 摩尔折射率: 100.0861 cm^3
• 极化性: 38.167683 Å^3
• 极化表面积: 84.99 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: 0.45
• LOG S: -2.23
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5