(1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 574303
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1([nH]nc(c1)CN1C[C@@H]2N(C[C@H](C1)CC2)C)C(C)(C)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H28N4/c1-16(2,3)15-7-13(17-18-15)10-20-9-12-5-6-14(11-20)19(4)8-12/h7,12,14H,5-6,8-11H2,1-4H3,(H,17,18)/t12-,14-/m1/s1
• InChIKey: UYQHWIFNRAQTPZ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• LogD (pH = 7.4): 0.24971738
• Log P: 2.1825616
• 摩尔折射率: 84.1808 cm^3
• 极化性: 32.598766 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.915061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4214473

Provided by Chembridge

• Log P: 1.88
• LOG S: -1.81
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1