1-methoxy-8-[(4-methoxy-3-methylphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 397077
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C2(CCN(Cc3cc(c(cc3)OC)C)CC2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H26N2O3/c1-14-12-15(4-5-16(14)22-2)13-19-10-8-18(9-11-19)7-6-17(21)20(18)23-3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: UPGVYFXBWXFVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[(4-methoxy-3-methylphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[(4-methoxy-3-methylphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-(4-methoxy-3-methylbenzyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.010462
• LogD (pH = 7.4): 0.7480629
• Log P: 1.8259678
• 摩尔折射率: 89.9625 cm^3
• 极化性: 34.993904 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: 1.61
• LOG S: -2.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4