8-[(3-fluoro-2-methylphenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 855865
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(c(F)ccc1)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1cccc(c1C)F)C
• InChI: InChI=1S/C20H29FN2O/c1-15(2)12-23-14-20(11-19(23)24)7-9-22(10-8-20)13-17-5-4-6-18(21)16(17)3/h4-6,15H,7-14H2,1-3H3
• InChIKey: FUGZUHKBZLBLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluoro-2-methylphenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-fluoro-2-methylphenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-fluoro-2-methylbenzyl)-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.334538
• LogD (pH = 7.4): 2.075208
• Log P: 3.2550437
• 摩尔折射率: 96.1636 cm^3
• 极化性: 36.957516 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4