(1S,5R)-6-(cyclobutylmethyl)-3-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 588445
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-3-16-12(2)17(21-20-16)19(25)22-10-14-7-8-15(11-22)23(18(14)24)9-13-5-4-6-13/h13-15H,3-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: DVXJFKFGWQIYRQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.703158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8234525
• LogD (pH = 7.4): 1.8235439
• Log P: 1.8235664
• 摩尔折射率: 96.842 cm^3
• 极化性: 36.48902 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4