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

• ChemBase编号: 706185
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H29FN4O/c1-3-10-26-15-21(16(2)24-26)22(28)27-13-18-6-9-20(27)14-25(12-18)11-17-4-7-19(23)8-5-17/h4-5,7-8,15,18,20H,3,6,9-14H2,1-2H3/t18-,20+/m0/s1
• InChIKey: BMLHNVNONMDPTB-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(3-methyl-1-propylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-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): 0.7167266
• LogD (pH = 7.4): 2.4476862
• Log P: 2.9941795
• 摩尔折射率: 120.3978 cm^3
• 极化性: 41.232494 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: 2.57
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5