2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethan-1-one

• ChemBase编号: 593598
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: C12(C(C(CN(C(=O)C(c3c([nH]nc3C)C)N)C1)(CN(C2)C)C)O)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2O)C)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C17H29N5O2/c1-10-12(11(2)20-19-10)13(18)14(23)22-8-16(3)6-21(5)7-17(4,9-22)15(16)24/h13,15,24H,6-9,18H2,1-5H3,(H,19,20)
• InChIKey: DGGZISIEXLYEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethanone
• 别名: 3-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

理论计算性质

JChem

• Acid pKa: 14.098771
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.5485425
• LogD (pH = 7.4): -2.210494
• Log P: -1.00833
• 摩尔折射率: 93.6633 cm^3
• 极化性: 36.19089 Å^3
• 极化表面积: 98.48 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: 5
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.0
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 2