2-(3,5-dimethoxybenzoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 359389
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C25H32N2O3/c1-19-6-4-7-20(12-19)16-26-10-5-8-25(17-26)9-11-27(18-25)24(28)21-13-22(29-2)15-23(14-21)30-3/h4,6-7,12-15H,5,8-11,16-18H2,1-3H3
• InChIKey: KVWBQTLNUIUYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxybenzoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3,5-dimethoxybenzoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(3,5-dimethoxybenzoyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5403941
• LogD (pH = 7.4): 2.1335645
• Log P: 3.7415726
• 摩尔折射率: 120.2916 cm^3
• 极化性: 46.19637 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.78
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3