2-(3-methoxypropyl)-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 652141
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H28N6O3/c1-14-18-19-20-23(14)8-4-15(24)21-9-5-17(6-10-21)12-16(25)22(13-17)7-3-11-26-2/h3-13H2,1-2H3
• InChIKey: QAEHKKXZZXBQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7158601
• LogD (pH = 7.4): -1.715859
• Log P: -1.715859
• 摩尔折射率: 108.8449 cm^3
• 极化性: 36.53077 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.45
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7