2-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 359798
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: n1c(N2CC3(C(=O)N(CCC3)CCOC)CC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C21H33N5O2/c1-16-17(2)22-20(25-9-4-5-10-25)23-18(16)26-12-8-21(15-26)7-6-11-24(19(21)27)13-14-28-3/h4-15H2,1-3H3
• InChIKey: HGUIRFXBPHGSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.87317663
• LogD (pH = 7.4): 2.2002478
• Log P: 2.4945893
• 摩尔折射率: 112.6691 cm^3
• 极化性: 41.695385 Å^3
• 极化表面积: 61.8 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: 2.79
• LOG S: -4.41
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5