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

• ChemBase编号: 640150
• 分子式: C19H28FN5O2
• 平均质量: 377.4563232
• 单一同位素质量: 377.22270338
• SMILES: n1c(N2CC3(C(=O)N(CCC3)CCOC)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C19H28FN5O2/c1-27-12-11-24-9-4-5-19(17(24)26)6-10-25(14-19)18-21-13-15(20)16(22-18)23-7-2-3-8-23/h13H,2-12,14H2,1H3
• InChIKey: VRANOLOMCJOEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-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): 1.8713409
• LogD (pH = 7.4): 1.9907243
• Log P: 1.9924997
• 摩尔折射率: 103.2528 cm^3
• 极化性: 37.89696 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: 2.94
• LOG S: -4.46
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5