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

• ChemBase编号: 379914
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C19H31N3O2/c1-2-11-20-18(24)22-13-10-19(15-22)9-6-12-21(17(19)23)14-16-7-4-3-5-8-16/h2,16H,1,3-15H2,(H,20,24)
• InChIKey: JOOKUHPNGYYMFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.218434
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.104635
• LogD (pH = 7.4): 2.1046364
• Log P: 2.1046364
• 摩尔折射率: 95.3533 cm^3
• 极化性: 36.8514 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: 2.85
• LOG S: -4.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4