2-methoxy-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one

• ChemBase编号: 681278
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)COC)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O2/c1-16-5-3-6-17(11-16)12-20-9-4-7-19(14-20)8-10-21(15-19)18(22)13-23-2/h3,5-6,11H,4,7-10,12-15H2,1-2H3
• InChIKey: RUVHKDFSKVYCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethanone
• 别名: 2-(methoxyacetyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 19.831392
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1907907
• LogD (pH = 7.4): 0.38462314
• Log P: 2.028619
• 摩尔折射率: 93.1481 cm^3
• 极化性: 36.15956 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3