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

• ChemBase编号: 471754
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)NCCc2ccc(cc2)OC)CC2(CC1)CCNCC2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C18H27N3O2/c1-23-16-4-2-15(3-5-16)6-10-20-17(22)21-13-9-18(14-21)7-11-19-12-8-18/h2-5,19H,6-14H2,1H3,(H,20,22)
• InChIKey: QFYZONJOOQBGNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.408133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0485165
• LogD (pH = 7.4): -1.3611078
• Log P: 1.1714844
• 摩尔折射率: 91.3044 cm^3
• 极化性: 35.513756 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.31
• LOG S: -3.49
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4