8-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 495740
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)C)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCC2(CC1)CC(=O)N(C2)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-7-5-6-8-16(15)18(21(2)3)19(25)23-11-9-20(10-12-23)13-17(24)22(4)14-20/h5-8,18H,9-14H2,1-4H3
• InChIKey: WXBMDPNCGJKBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(dimethylamino)(2-methylphenyl)acetyl]-2-methyl-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): -0.7450448
• LogD (pH = 7.4): 0.87145174
• Log P: 1.1983877
• 摩尔折射率: 99.6485 cm^3
• 极化性: 38.513798 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3