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

• ChemBase编号: 452382
• 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)CC)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2cnc(nc2)CC)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-3-17-20-12-16(13-21-17)14-22-8-6-19(7-9-22)5-4-18(24)23(15-19)10-11-25-2/h12-13H,3-11,14-15H2,1-2H3
• InChIKey: PJWVVGLPQVMHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-methoxyethyl)-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): -1.4851931
• LogD (pH = 7.4): 0.28878984
• Log P: 0.9845819
• 摩尔折射率: 98.7219 cm^3
• 极化性: 38.054893 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: 0.22
• LOG S: -3.22
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6