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

• ChemBase编号: 679403
• 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)CCOC)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: COCCN1CC2(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)24-9-5-7-19(14-24)8-6-16(25)23(13-19)10-11-26-4/h12H,5-11,13-14H2,1-4H3
• InChIKey: OGAWGHFGIWXSJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.97172314
• LogD (pH = 7.4): 1.9602209
• Log P: 2.0459635
• 摩尔折射率: 104.9318 cm^3
• 极化性: 38.81988 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 2.78
• LOG S: -4.21
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5