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

• ChemBase编号: 529572
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(C(=O)NCCc2ccc(cc2)O)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1ccc(cc1)O)CCNCC2
• InChI: InChI=1S/C18H27N3O2/c1-21-13-18(7-10-19-11-8-18)12-16(21)17(23)20-9-6-14-2-4-15(22)5-3-14/h2-5,16,19,22H,6-13H2,1H3,(H,20,23)
• InChIKey: ZBBWRXSAQPVJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.47431
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.987005
• LogD (pH = 7.4): -2.639554
• Log P: 0.060197778
• 摩尔折射率: 91.5263 cm^3
• 极化性: 35.833424 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 3
• Log P: 0.46
• LOG S: -1.33
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4