7-cyclopentyl-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 844590
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: C1(=O)C2(CN(CC2)CCCn2nnnc2)CCCN1C1CCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCCn1cnnn1)C1CCCC1
• InChI: InChI=1S/C17H28N6O/c24-16-17(7-3-11-23(16)15-5-1-2-6-15)8-12-21(13-17)9-4-10-22-14-18-19-20-22/h14-15H,1-13H2
• InChIKey: ZPVOEKUWCSXFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[3-(1H-tetrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7148974
• LogD (pH = 7.4): -1.7476041
• Log P: 0.7379269
• 摩尔折射率: 105.4452 cm^3
• 极化性: 35.348644 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.99
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5