9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 624534
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2nncn2CC)CCC1=O
• InChI: InChI=1S/C18H31N5O2/c1-3-22-15-19-20-16(22)13-21-10-7-18(8-11-21)6-5-17(24)23(14-18)9-4-12-25-2/h15H,3-14H2,1-2H3
• InChIKey: LRWOVIAZJZTCJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.165949
• LogD (pH = 7.4): -0.7720011
• Log P: -0.61310107
• 摩尔折射率: 99.815 cm^3
• 极化性: 37.631836 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.25
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7