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

• ChemBase编号: 551675
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(N2CC3(C(=O)N(CCC3)CCO)CC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-15-16(2)21-19(24-8-3-4-9-24)22-17(15)25-11-7-20(14-25)6-5-10-23(12-13-26)18(20)27/h26H,3-14H2,1-2H3
• InChIKey: SOIWMZYLYZQACF-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-hydroxyethyl)-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-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23005013
• LogD (pH = 7.4): 1.5571213
• Log P: 1.8514627
• 摩尔折射率: 107.9179 cm^3
• 极化性: 39.787437 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.76
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4