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

• ChemBase编号: 776490
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)CCOC)CC1)C)N(C)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2cc(C)nc(n2)N(C)C)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-15-13-16(21-18(20-15)22(2)3)23-9-7-19(8-10-23)6-5-17(25)24(14-19)11-12-26-4/h13H,5-12,14H2,1-4H3
• InChIKey: YCRHFXCIKHZTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(2-methoxyethyl)-2,9-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): -0.25098476
• LogD (pH = 7.4): 1.0272894
• Log P: 1.5080048
• 摩尔折射率: 104.6361 cm^3
• 极化性: 38.818775 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: 2.18
• LOG S: -3.7
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5