N-ethyl-N-[(4-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 552043
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1ccc(cc1)OC)CC
• Canonical SMILES: CCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H31N3O2/c1-4-23(14-16-5-7-17(25-3)8-6-16)19(24)18-13-20(15-22(18)2)9-11-21-12-10-20/h5-8,18,21H,4,9-15H2,1-3H3
• InChIKey: SBPUGODDJRPSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(4-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(4-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-ethyl-N-(4-methoxybenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6740527
• LogD (pH = 7.4): -2.4517663
• Log P: 1.4529552
• 摩尔折射率: 100.8989 cm^3
• 极化性: 39.589455 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.6
• LOG S: -3.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5