N-(1-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-methyl-1-oxopropan-2-yl)acetamide

• ChemBase编号: 522042
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)C(NC(=O)C)(C)C)CC1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1)(C)C
• InChI: InChI=1S/C20H33N3O3/c1-15(24)21-19(2,3)17(25)22-13-11-20(14-22)10-7-12-23(18(20)26)16-8-5-4-6-9-16/h16H,4-14H2,1-3H3,(H,21,24)
• InChIKey: ABKWZPZMRFAGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-methyl-1-oxopropan-2-yl)acetamide
• IUPAC传统名: N-(1-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-methyl-1-oxopropan-2-yl)acetamide
• 别名: N-[2-(7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-1,1-dimethyl-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.674315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0644883
• LogD (pH = 7.4): 1.0644882
• Log P: 1.0644903
• 摩尔折射率: 99.8971 cm^3
• 极化性: 39.025826 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.4
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3