8-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 400281
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(c1ccc(cc1)F)N(C)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C22H32FN3O2/c1-16(2)14-26-15-22(13-19(26)27)9-11-25(12-10-22)21(28)20(24(3)4)17-5-7-18(23)8-6-17/h5-8,16,20H,9-15H2,1-4H3
• InChIKey: ZLCLOEURRHBJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(dimethylamino)(4-fluorophenyl)acetyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50468445
• LogD (pH = 7.4): 1.9084084
• Log P: 2.0719714
• 摩尔折射率: 108.5679 cm^3
• 极化性: 41.93576 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5