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

• ChemBase编号: 439293
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C1(=O)C2(CN(Cc3n(cnn3)C)CC2)CCCN1C1CCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nncn1C)C1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-20-13-18-19-15(20)11-21-10-8-17(12-21)7-4-9-22(16(17)23)14-5-2-3-6-14/h13-14H,2-12H2,1H3
• InChIKey: GNIWGGNAHVOZIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6205467
• LogD (pH = 7.4): 0.043953273
• Log P: 0.43917432
• 摩尔折射率: 91.0215 cm^3
• 极化性: 34.361946 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3