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

• ChemBase编号: 823479
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)C2CC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C20H26N2O3/c1-25-17-5-2-4-15(12-17)13-21-10-3-8-20(19(21)24)9-11-22(14-20)18(23)16-6-7-16/h2,4-5,12,16H,3,6-11,13-14H2,1H3
• InChIKey: KHHPTDVYCLVPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopropanecarbonyl-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylcarbonyl)-7-(3-methoxybenzyl)-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): 1.7155706
• LogD (pH = 7.4): 1.7155709
• Log P: 1.7155709
• 摩尔折射率: 95.3472 cm^3
• 极化性: 37.019012 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: 0.92
• LOG S: -2.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3