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

• ChemBase编号: 421795
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(CC(=O)N2CCC3(N(CCN(C3)C)C)CC2)c([nH]nc1C)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H29N5O/c1-13-15(14(2)19-18-13)11-16(23)22-7-5-17(6-8-22)12-20(3)9-10-21(17)4/h5-12H2,1-4H3,(H,18,19)
• InChIKey: RHQFYIWQCHFTSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5161407
• LogD (pH = 7.4): -1.9100587
• Log P: -0.31578648
• 摩尔折射率: 93.8006 cm^3
• 极化性: 35.56078 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.48
• LOG S: -1.94
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2