2-[3-(dimethylamino)propyl]-9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 531744
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C20H34N6O/c1-16-14-17(21-2)23-19(22-16)25-12-8-20(9-13-25)7-6-18(27)26(15-20)11-5-10-24(3)4/h14H,5-13,15H2,1-4H3,(H,21,22,23)
• InChIKey: YQQGLEZKDDXSHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1079116
• LogD (pH = 7.4): -1.4241133
• Log P: 0.9983188
• 摩尔折射率: 112.2423 cm^3
• 极化性: 41.480366 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6