8-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 475368
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(c1c(C)cccc1)N(C)C)CC2)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCC2(CC1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14-7-5-6-8-15(14)16(20(2)3)17(23)22-11-9-19(10-12-22)13-21(4)18(24)25-19/h5-8,16H,9-13H2,1-4H3
• InChIKey: SUJSCHHUOSAGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(dimethylamino)(2-methylphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5597831
• LogD (pH = 7.4): 1.0567129
• Log P: 1.3836485
• 摩尔折射率: 96.3539 cm^3
• 极化性: 37.37204 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3