(1R,5R)-6-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 553606
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CC(C)C
• InChI: InChI=1S/C18H30N4O3S/c1-5-22-17(9-15(19-22)8-13(2)3)18(23)21-11-14-6-7-16(21)12-20(10-14)26(4,24)25/h9,13-14,16H,5-8,10-12H2,1-4H3/t14-,16+/m0/s1
• InChIKey: ZYFKDKAOCBMKPM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6784614
• LogD (pH = 7.4): 0.67853904
• Log P: 0.67854005
• 摩尔折射率: 112.571 cm^3
• 极化性: 39.50457 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.66
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4