(1S,5R)-6-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 605764
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C23H31FN4O/c1-4-28-22(11-21(25-28)16(2)3)23(29)27-14-18-7-10-20(27)15-26(13-18)12-17-5-8-19(24)9-6-17/h5-6,8-9,11,16,18,20H,4,7,10,12-15H2,1-3H3/t18-,20+/m0/s1
• InChIKey: UVUJTAUNZGYWQK-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3459595
• LogD (pH = 7.4): 3.0796292
• Log P: 3.6351805
• 摩尔折射率: 124.9527 cm^3
• 极化性: 43.07188 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.3
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5