2-(3-methoxypropyl)-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 317968
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cnc(nc2)C)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-16-20-12-17(13-21-16)14-22-9-6-19(7-10-22)5-4-18(24)23(15-19)8-3-11-25-2/h12-13H,3-11,14-15H2,1-2H3
• InChIKey: DOFQVBFRMLYIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(2-methylpyrimidin-5-yl)methyl]-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): -2.0669518
• LogD (pH = 7.4): -0.29214793
• Log P: 0.40866745
• 摩尔折射率: 98.9604 cm^3
• 极化性: 38.055317 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -2.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6