2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 720102
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(N2CC3(C(=O)N(CCC3)CCO)CC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-14(2)19-17(21(3)4)20-15(13)23-9-7-18(12-23)6-5-8-22(10-11-24)16(18)25/h24H,5-12H2,1-4H3
• InChIKey: LTLCKFQSVWTREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20993395
• LogD (pH = 7.4): 1.1162281
• Log P: 1.4456654
• 摩尔折射率: 100.3769 cm^3
• 极化性: 36.836205 Å^3
• 极化表面积: 72.8 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: 1.71
• LOG S: -3.19
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4