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

• ChemBase编号: 531727
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: n1(nnnc1C)CC(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C16H26N6O3/c1-13-17-18-19-22(13)11-15(24)20-7-4-16(5-8-20)10-14(23)21(12-16)6-3-9-25-2/h3-12H2,1-2H3
• InChIKey: ZWRHGNBLSKPTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(5-methyl-1H-tetrazol-1-yl)acetyl]-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): -1.9528728
• LogD (pH = 7.4): -1.9528718
• Log P: -1.9528718
• 摩尔折射率: 104.1455 cm^3
• 极化性: 34.7033 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.2
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6