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

• ChemBase编号: 538679
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1ccc(N(C)C)cc1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)15-25-16-22(14-21(25)27)9-11-24(12-10-22)20(26)13-18-5-7-19(8-6-18)23(3)4/h5-8,17H,9-16H2,1-4H3
• InChIKey: RSUQJQAPRRBNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[4-(dimethylamino)phenyl]acetyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[4-(dimethylamino)phenyl]acetyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[4-(dimethylamino)phenyl]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): 1.9494144
• LogD (pH = 7.4): 2.042401
• Log P: 2.0437253
• 摩尔折射率: 109.7151 cm^3
• 极化性: 41.888958 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.41
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5