2-(3-methoxypropyl)-8-[2-(2-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 684627
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1c(C)cccc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H30N2O3/c1-17-6-3-4-7-18(17)14-19(24)22-11-8-21(9-12-22)15-20(25)23(16-21)10-5-13-26-2/h3-4,6-7H,5,8-16H2,1-2H3
• InChIKey: CWEHZHYJXLHOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[2-(2-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[2-(2-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(2-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2177835
• LogD (pH = 7.4): 1.2177839
• Log P: 1.2177839
• 摩尔折射率: 102.4924 cm^3
• 极化性: 39.525345 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6