1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 599770
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(C(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)C)nc(cc1C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H31N5O/c1-14-12-15(2)23(19-14)16(3)17(24)22-11-10-21(5)18(13-22)6-8-20(4)9-7-18/h12,16H,6-11,13H2,1-5H3
• InChIKey: GAZOFWXBWYNBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6040733
• LogD (pH = 7.4): -1.3823574
• Log P: 0.21688886
• 摩尔折射率: 108.2875 cm^3
• 极化性: 37.403343 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2