2-[(2,4-dimethoxy-3-methylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 526529
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(c(c(cc2)OC)C)OC)CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H28N2O3/c1-14-16(23-3)7-6-15(17(14)24-4)12-21-11-9-19(13-21)8-5-10-20(2)18(19)22/h6-7H,5,8-13H2,1-4H3
• InChIKey: GDABSIFHLHBDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,4-dimethoxy-3-methylbenzyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1808637
• LogD (pH = 7.4): 0.36609262
• Log P: 2.0646305
• 摩尔折射率: 95.1812 cm^3
• 极化性: 36.819042 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -1.39
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2