8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 602059
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CCCOC)CC2)ncc(c1N(C)C)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-15-13-20-18(21-17(15)22(2)3)23-9-6-19(7-10-23)12-16(25)24(14-19)8-5-11-26-4/h13H,5-12,14H2,1-4H3
• InChIKey: MMGNPQBBNXGBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42796415
• LogD (pH = 7.4): 1.4186847
• Log P: 1.505447
• 摩尔折射率: 105.3502 cm^3
• 极化性: 38.819893 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6