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

• ChemBase编号: 419690
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C18H31N5O/c1-14-15(2)19-20-16(14)5-6-17(24)23-12-11-22(4)18(13-23)7-9-21(3)10-8-18/h5-13H2,1-4H3,(H,19,20)
• InChIKey: PGSGNDGUVAVBNZ-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}-3-(3,4-dimethyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(4,5-dimethyl-2H-pyrazol-3-yl)propan-1-one
• 别名: 4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.74935
• LogD (pH = 7.4): -1.41909
• Log P: 0.20673592
• 摩尔折射率: 98.3246 cm^3
• 极化性: 37.404556 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 1.81
• LOG S: -3.18
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3