N-{3-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}acetamide

• ChemBase编号: 346668
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C25H37N3O2/c1-20(29)26-23-10-5-9-22(17-23)24(30)28-16-13-25(19-28)12-6-14-27(18-25)15-11-21-7-3-2-4-8-21/h5,9-10,17,21H,2-4,6-8,11-16,18-19H2,1H3,(H,26,29)
• InChIKey: DLUZPFAMMFRPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}acetamide
• 别名: N-(3-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.988196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1065632
• LogD (pH = 7.4): 1.2094976
• Log P: 3.5376291
• 摩尔折射率: 122.9974 cm^3
• 极化性: 46.844887 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5