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

• ChemBase编号: 576913
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(C(=O)NCc2ccc(cc2)O)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccc(cc1)O)CCN(CC2)C
• InChI: InChI=1S/C20H31N3O2/c1-3-10-23-15-20(8-11-22(2)12-9-20)13-18(23)19(25)21-14-16-4-6-17(24)7-5-16/h4-7,18,24H,3,8-15H2,1-2H3,(H,21,25)
• InChIKey: JZDHDUPDDSEVCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4899817
• LogD (pH = 7.4): -1.8447431
• Log P: 1.0925978
• 摩尔折射率: 101.3386 cm^3
• 极化性: 39.516987 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.59
• LOG S: -2.5
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5