8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 840331
• 分子式: C18H28FN5O2
• 平均质量: 365.4456232
• 单一同位素质量: 365.22270338
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CCCOC)CC2)ncc(c1N(C)C)F
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C18H28FN5O2/c1-22(2)16-14(19)12-20-17(21-16)23-8-5-18(6-9-23)11-15(25)24(13-18)7-4-10-26-3/h12H,4-11,13H2,1-3H3
• InChIKey: PKWFYMOJRZNPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.99780273
• LogD (pH = 7.4): 1.1326798
• Log P: 1.1347276
• 摩尔折射率: 100.5254 cm^3
• 极化性: 36.780884 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: 2.97
• LOG S: -4.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6