7-(cyclohexylmethyl)-2-(3-methoxy-4-methylbenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 663845
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C24H36N2O2/c1-19-9-10-21(15-22(19)28-2)23(27)26-14-12-24(18-26)11-6-13-25(17-24)16-20-7-4-3-5-8-20/h9-10,15,20H,3-8,11-14,16-18H2,1-2H3
• InChIKey: PDDNFRHINCIARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(3-methoxy-4-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(3-methoxy-4-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-(3-methoxy-4-methylbenzoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82274187
• LogD (pH = 7.4): 1.6723893
• Log P: 4.289054
• 摩尔折射率: 114.9608 cm^3
• 极化性: 44.41123 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: 4.98
• LOG S: -5.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3