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

• ChemBase编号: 635403
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2nc(nn2C)C)CCC1=O
• InChI: InChI=1S/C18H31N5O2/c1-15-19-16(21(2)20-15)13-22-10-7-18(8-11-22)6-5-17(24)23(14-18)9-4-12-25-3/h4-14H2,1-3H3
• InChIKey: LNXNTEXQCLIPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,3-dimethyl-1H-1,2,4-triazol-5-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): -1.2827586
• LogD (pH = 7.4): 0.06642006
• Log P: 0.20548669
• 摩尔折射率: 109.7006 cm^3
• 极化性: 37.545452 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.32
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6