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

• ChemBase编号: 693904
• 分子式: C19H28FN5O
• 平均质量: 361.4569232
• 单一同位素质量: 361.22778876
• SMILES: n1c(N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H28FN5O/c1-21-17-15(20)11-22-18(23-17)24-10-4-8-19(12-24)9-7-16(26)25(13-19)14-5-2-3-6-14/h11,14H,2-10,12-13H2,1H3,(H,21,22,23)
• InChIKey: XEMCLASMUUDRGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.694859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.281962
• LogD (pH = 7.4): 2.4391952
• Log P: 2.4416556
• 摩尔折射率: 101.2419 cm^3
• 极化性: 37.16751 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.39
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3