N-tert-butyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 674060
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2,3)22-19(26)24-12-10-21(15-24)9-6-11-23(18(21)25)14-16-7-5-8-17(13-16)27-4/h5,7-8,13H,6,9-12,14-15H2,1-4H3,(H,22,26)
• InChIKey: ZGDQQNWNJBRCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-tert-butyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(tert-butyl)-7-(3-methoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.116667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8798645
• LogD (pH = 7.4): 1.8798648
• Log P: 1.8798649
• 摩尔折射率: 105.327 cm^3
• 极化性: 40.725018 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3