8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 398002
• 分子式: C18H28FN5O2
• 平均质量: 365.4456232
• 单一同位素质量: 365.22270338
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCCOC)CCC2)ncc(c1NC)F
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2ncc(c(n2)NC)F)CCC1=O
• InChI: InChI=1S/C18H28FN5O2/c1-20-16-14(19)11-21-17(22-16)24-8-3-6-18(13-24)7-5-15(25)23(12-18)9-4-10-26-2/h11H,3-10,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: MIKUBIWENKYSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.694859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.94024473
• LogD (pH = 7.4): 1.0974774
• Log P: 1.0999379
• 摩尔折射率: 100.7376 cm^3
• 极化性: 36.78132 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.89
• LOG S: -4.33
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6