7-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 704467
• 分子式: C16H22FN5O2
• 平均质量: 335.3765832
• 单一同位素质量: 335.17575319
• SMILES: n1c(N2CC3(OC(=O)N(C3)C)CCC2)ncc(c1N1CCCC1)F
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C16H22FN5O2/c1-20-10-16(24-15(20)23)5-4-8-22(11-16)14-18-9-12(17)13(19-14)21-6-2-3-7-21/h9H,2-8,10-11H2,1H3
• InChIKey: XNIBGNRUDNVDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0669851
• LogD (pH = 7.4): 2.1687264
• Log P: 2.1702044
• 摩尔折射率: 88.6421 cm^3
• 极化性: 32.416744 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 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: -4.16
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2