8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 605691
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: c1(nc2c(c(c1)C)ccc(c2)F)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H20FN3O/c1-12-8-16(21-15-9-13(19)2-3-14(12)15)22-6-4-18(5-7-22)10-17(23)20-11-18/h2-3,8-9H,4-7,10-11H2,1H3,(H,20,23)
• InChIKey: HXBZHXQTONDLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.342981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0580506
• LogD (pH = 7.4): 2.6864603
• Log P: 2.705824
• 摩尔折射率: 87.6434 cm^3
• 极化性: 33.968483 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1