7-(2-cyclohexylethyl)-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 330916
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC2(C1)CCCN(C2=O)CCC1CCCCC1
• InChI: InChI=1S/C20H33N3O2/c1-2-12-21-19(25)23-15-11-20(16-23)10-6-13-22(18(20)24)14-9-17-7-4-3-5-8-17/h2,17H,1,3-16H2,(H,21,25)
• InChIKey: PVZCMCBIUHSJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(2-cyclohexylethyl)-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-allyl-7-(2-cyclohexylethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.172444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4712505
• LogD (pH = 7.4): 2.4712515
• Log P: 2.4712515
• 摩尔折射率: 100.0313 cm^3
• 极化性: 38.691303 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5