ethyl 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 600315
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C14H22N4O2/c1-2-20-14(19)13-10(7-16-17-13)9-18-11-3-4-12(18)8-15-6-5-11/h7,11-12,15H,2-6,8-9H2,1H3,(H,16,17)/t11-,12+/m1/s1
• InChIKey: KCGVPBDMJYQKEP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylmethyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.724878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.978875
• LogD (pH = 7.4): -1.7879483
• Log P: 0.15049922
• 摩尔折射率: 77.1922 cm^3
• 极化性: 29.748745 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.24
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5