7-(3-methoxypropyl)-2-[2-(3-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 833581
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(C(=O)COc2cc(ccc2)C)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C21H30N2O4/c1-17-6-3-7-18(14-17)27-15-19(24)23-12-9-21(16-23)8-4-10-22(20(21)25)11-5-13-26-2/h3,6-7,14H,4-5,8-13,15-16H2,1-2H3
• InChIKey: USBZMWXOOCRNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxypropyl)-2-[2-(3-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(3-methoxypropyl)-2-[2-(3-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxypropyl)-2-[(3-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.576714
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4122814
• LogD (pH = 7.4): 1.412282
• Log P: 1.412282
• 摩尔折射率: 103.7844 cm^3
• 极化性: 40.216427 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7