9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 770718
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)CCO)CC1)C)N(C)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2cc(C)nc(n2)N(C)C)CCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-14-12-15(20-17(19-14)21(2)3)22-8-6-18(7-9-22)5-4-16(25)23(13-18)10-11-24/h12,24H,4-11,13H2,1-3H3
• InChIKey: XYGYZPYTNKOQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8941113
• LogD (pH = 7.4): 0.3841628
• Log P: 0.86487824
• 摩尔折射率: 99.8849 cm^3
• 极化性: 36.911297 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: 1.54
• LOG S: -3.05
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4