2-cyclopentyl-9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 321342
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1nc(nn1C)C
• InChI: InChI=1S/C19H31N5O/c1-15-20-17(22(2)21-15)13-23-11-9-19(10-12-23)8-7-18(25)24(14-19)16-5-3-4-6-16/h16H,3-14H2,1-2H3
• InChIKey: BQOWFNJUBVBROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03951385
• LogD (pH = 7.4): 1.3886927
• Log P: 1.5277594
• 摩尔折射率: 110.2049 cm^3
• 极化性: 37.95206 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: 1.58
• LOG S: -3.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3