4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 531149
• 分子式: C19H29FN6O2
• 平均质量: 392.4709632
• 单一同位素质量: 392.23360242
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)C)ncc(c1N1CCOCC1)F
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C19H29FN6O2/c1-23-6-5-19(4-3-16(23)27)14-26(8-7-24(19)2)18-21-13-15(20)17(22-18)25-9-11-28-12-10-25/h13H,3-12,14H2,1-2H3
• InChIKey: LOUXHBNOJYINLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.05
• LOG S: -3.81
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.6540018
• LogD (pH = 7.4): 0.119156174
• Log P: 0.82642514
• 摩尔折射率: 106.7908 cm^3
• 极化性: 39.426174 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0