8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 496013
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCCO)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2ncc(c(n2)N(C)C)C)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-15-12-20-18(21-17(15)22(2)3)24-9-4-7-19(14-24)8-6-16(26)23(13-19)10-5-11-25/h12,25H,4-11,13-14H2,1-3H3
• InChIKey: HOVSTJTYLKYVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38855624
• LogD (pH = 7.4): 1.3770542
• Log P: 1.4627967
• 摩尔折射率: 105.046 cm^3
• 极化性: 38.74871 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.85
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5