8-[2-(4-fluoro-3-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 821027
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)C)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C17H21FN2O2/c1-12-8-13(2-3-14(12)18)9-16(22)20-6-4-17(5-7-20)10-15(21)19-11-17/h2-3,8H,4-7,9-11H2,1H3,(H,19,21)
• InChIKey: PHWNZNUZXZAPQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.317306
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1238254
• LogD (pH = 7.4): 1.1238256
• Log P: 1.1238256
• 摩尔折射率: 81.9032 cm^3
• 极化性: 31.156488 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.15
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2