7-[(3-methoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 858760
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-3-10-21-19(25)23-12-9-20(15-23)8-5-11-22(18(20)24)14-16-6-4-7-17(13-16)26-2/h3-4,6-7,13H,1,5,8-12,14-15H2,2H3,(H,21,25)
• InChIKey: DPBQIHVZAHYFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-allyl-7-(3-methoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.086801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5571548
• LogD (pH = 7.4): 1.557155
• Log P: 1.557155
• 摩尔折射率: 100.6841 cm^3
• 极化性: 38.642582 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4