(1S,5R)-6-(cyclopropylmethyl)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 611916
• 分子式: C21H27FN4
• 平均质量: 354.4642832
• 单一同位素质量: 354.2219751
• SMILES: n1(ncc(c1)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H27FN4/c22-19-2-1-3-20(8-19)26-14-18(9-23-26)11-24-10-17-6-7-21(15-24)25(13-17)12-16-4-5-16/h1-3,8-9,14,16-17,21H,4-7,10-13,15H2/t17-,21+/m0/s1
• InChIKey: AZZOVWQZYCCYSW-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): -0.25753406
• LogD (pH = 7.4): 1.8020363
• Log P: 3.340946
• 摩尔折射率: 102.9923 cm^3
• 极化性: 40.02092 Å^3
• 极化表面积: 24.3 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: 2.94
• LOG S: -3.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5