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

• ChemBase编号: 647555
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)NC(C)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)NC(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)21-19(25)23-11-9-20(14-23)8-5-10-22(18(20)24)13-16-6-4-7-17(12-16)26-3/h4,6-7,12,15H,5,8-11,13-14H2,1-3H3,(H,21,25)
• InChIKey: OQIBSGLSBCLQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.168559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5992879
• LogD (pH = 7.4): 1.5992882
• Log P: 1.5992882
• 摩尔折射率: 100.6888 cm^3
• 极化性: 38.88624 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: 1.93
• LOG S: -4.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2