(1R,5R)-3-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 739353
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2)CC(C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-22-16(9-15(20-22)8-12(2)3)18(24)21-10-13-6-5-7-14(11-21)19-17(13)23/h9,12-14H,4-8,10-11H2,1-3H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: OEWIUNOWOWVLFZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.902266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5178845
• LogD (pH = 7.4): 1.5179623
• Log P: 1.5179635
• 摩尔折射率: 104.0763 cm^3
• 极化性: 35.369625 Å^3
• 极化表面积: 67.23 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: -0.19
• LOG S: -2.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4