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

• ChemBase编号: 766396
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(C(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)N1CCC2(C1)CCCN(C2=O)CCC1CCCCC1)C
• InChI: InChI=1S/C20H35N3O2/c1-16(2)21-19(25)23-14-11-20(15-23)10-6-12-22(18(20)24)13-9-17-7-4-3-5-8-17/h16-17H,3-15H2,1-2H3,(H,21,25)
• InChIKey: LNPNKABNUIDRLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.255763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5133836
• LogD (pH = 7.4): 2.5133846
• Log P: 2.5133846
• 摩尔折射率: 100.036 cm^3
• 极化性: 38.934017 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3