(1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 679510
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1n[nH]c(c1)C(C)(C)C)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H32N4O/c1-20(2,3)18-9-16(21-22-18)12-23-11-15-7-8-17(13-23)24(19(15)25)10-14-5-4-6-14/h9,14-15,17H,4-8,10-13H2,1-3H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: REGRQTYOLCMRIH-DOTOQJQBSA-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-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.915048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6727793
• LogD (pH = 7.4): 2.692168
• Log P: 2.7481716
• 摩尔折射率: 100.397 cm^3
• 极化性: 38.90782 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5