6-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 330613
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC2(CC1)CC2C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C24H29FN2O3/c1-16-21(29-2)8-7-17(22(16)30-3)15-27-11-9-24(10-12-27)14-20(24)23(28)26-19-6-4-5-18(25)13-19/h4-8,13,20H,9-12,14-15H2,1-3H3,(H,26,28)
• InChIKey: NAMKRNMTLLAGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,4-dimethoxy-3-methylbenzyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2719072
• LogD (pH = 7.4): 3.0458448
• Log P: 3.8861763
• 摩尔折射率: 116.6654 cm^3
• 极化性: 44.218124 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.22
• LOG S: -4.5
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4