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

• ChemBase编号: 523411
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: n1c(nc(cc1N1CC2(C(=O)N(CCC2)CCOC)CC1)CC)N1CCCC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1cc(CC)nc(n1)N1CCCC1
• InChI: InChI=1S/C21H33N5O2/c1-3-17-15-18(23-20(22-17)25-9-4-5-10-25)26-12-8-21(16-26)7-6-11-24(19(21)27)13-14-28-2/h15H,3-14,16H2,1-2H3
• InChIKey: NOKIHYZIUBNFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[6-ethyl-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): 1.0232748
• LogD (pH = 7.4): 2.3491304
• Log P: 2.6817038
• 摩尔折射率: 112.2548 cm^3
• 极化性: 41.770443 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.47
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6