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

• ChemBase编号: 454443
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(cc(ncn1)N(C)C)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN1CC2(CCC1=O)CCN(CC2)c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C20H34N6O/c1-23(2)10-5-11-26-15-20(7-6-19(26)27)8-12-25(13-9-20)18-14-17(24(3)4)21-16-22-18/h14,16H,5-13,15H2,1-4H3
• InChIKey: SNMBTKNHCAWDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[6-(dimethylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[6-(dimethylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[6-(dimethylamino)pyrimidin-4-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: 0
• LogD (pH = 5.5): -3.2755034
• LogD (pH = 7.4): -0.6104524
• Log P: 1.4178858
• 摩尔折射率: 112.2531 cm^3
• 极化性: 41.55314 Å^3
• 极化表面积: 55.81 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: 1.69
• LOG S: -3.37
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6