9-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 434757
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2ccc(c(c2OC)C)OC)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-5-12-24-16-22(9-8-20(24)25)10-13-23(14-11-22)15-18-6-7-19(26-3)17(2)21(18)27-4/h5-7H,1,8-16H2,2-4H3
• InChIKey: NWIJSHOIVNZEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-(2,4-dimethoxy-3-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08827735
• LogD (pH = 7.4): 1.6733282
• Log P: 2.7285147
• 摩尔折射率: 108.8931 cm^3
• 极化性: 42.10255 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6