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

• ChemBase编号: 460549
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H31N5O/c1-14-16(15(2)20-19-14)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: HVNROKXYRIXHPW-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-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8294468
• LogD (pH = 7.4): -1.4970709
• Log P: 0.1287822
• 摩尔折射率: 98.4016 cm^3
• 极化性: 37.40266 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