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

• ChemBase编号: 668494
• 分子式: C21H27FN4
• 平均质量: 354.4642832
• 单一同位素质量: 354.2219751
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H27FN4/c22-19-6-4-17(5-7-19)21-18(9-23-24-21)13-25-10-16-3-8-20(14-25)26(12-16)11-15-1-2-15/h4-7,9,15-16,20H,1-3,8,10-14H2,(H,23,24)/t16-,20+/m0/s1
• InChIKey: LZEKWHMZZQUVNT-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.501378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0019962937
• LogD (pH = 7.4): 2.0337179
• Log P: 3.5923872
• 摩尔折射率: 103.0822 cm^3
• 极化性: 40.704964 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.93
• LOG S: -3.28
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5