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

• ChemBase编号: 603060
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CCCN(C)C)CC2)cc(ncn1)C
• Canonical SMILES: CN(CCCN1CC2(CCC1=O)CCN(CC2)c1ncnc(c1)C)C
• InChI: InChI=1S/C19H31N5O/c1-16-13-17(21-15-20-16)23-11-7-19(8-12-23)6-5-18(25)24(14-19)10-4-9-22(2)3/h13,15H,4-12,14H2,1-3H3
• InChIKey: YVWVVHBHCCKENK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0590546
• LogD (pH = 7.4): -1.061171
• Log P: 0.8467546
• 摩尔折射率: 102.1025 cm^3
• 极化性: 38.49704 Å^3
• 极化表面积: 52.57 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: 1.14
• LOG S: -2.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5