7-(cyclohexylmethyl)-6-oxo-N-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 669820
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1)C
• InChI: InChI=1S/C19H33N3O2/c1-15(2)20-18(24)22-12-10-19(14-22)9-6-11-21(17(19)23)13-16-7-4-3-5-8-16/h15-16H,3-14H2,1-2H3,(H,20,24)
• InChIKey: VABAOJCFOYDABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-6-oxo-N-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(cyclohexylmethyl)-N-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(cyclohexylmethyl)-N-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3000765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.146768
• LogD (pH = 7.4): 2.1467695
• Log P: 2.1467695
• 摩尔折射率: 95.358 cm^3
• 极化性: 37.094585 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2