4-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile

• ChemBase编号: 833911
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(C(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H25N3O3/c1-26-13-3-11-22-10-2-8-20(19(22)25)9-12-23(15-20)18(24)17-6-4-16(14-21)5-7-17/h4-7H,2-3,8-13,15H2,1H3
• InChIKey: AEPQDPSQMWMFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
• IUPAC传统名: 4-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
• 别名: 4-{[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0922269
• LogD (pH = 7.4): 1.0922277
• Log P: 1.0922277
• 摩尔折射率: 99.1732 cm^3
• 极化性: 37.549713 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.38
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 5