7-[(3-methoxyphenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 771894
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)C2(CC2)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H28N2O3/c1-20(8-9-20)18(24)23-12-10-21(15-23)7-4-11-22(19(21)25)14-16-5-3-6-17(13-16)26-2/h3,5-6,13H,4,7-12,14-15H2,1-2H3
• InChIKey: BNRSTZXCPNODGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-[(1-methylcyclopropyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2715843
• LogD (pH = 7.4): 2.2715852
• Log P: 2.2715852
• 摩尔折射率: 99.8482 cm^3
• 极化性: 38.858223 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.44
• LOG S: -2.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3