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

• ChemBase编号: 319778
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(C(=O)NCCc2ccc(cc2)O)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1ccc(cc1)O)CCN(CC2)C
• InChI: InChI=1S/C21H33N3O2/c1-3-12-24-16-21(9-13-23(2)14-10-21)15-19(24)20(26)22-11-8-17-4-6-18(25)7-5-17/h4-7,19,25H,3,8-16H2,1-2H3,(H,22,26)
• InChIKey: FRMDHYGMVHBDTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.243262
• LogD (pH = 7.4): -1.6187931
• Log P: 1.3877068
• 摩尔折射率: 106.0936 cm^3
• 极化性: 41.362354 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.92
• LOG S: -2.88
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6