(1R,3s,6r,8S)-4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 564152
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c22-18-3-1-2-4-20(18)27-12-16-10-19(24-23-16)21(26)25-11-15-6-13-5-14(7-15)9-17(25)8-13/h1-4,10,13-15,17H,5-9,11-12H2,(H,23,24)/t13-,14+,15+,17-
• InChIKey: IUQPKMYCAWZETJ-IUGPZWINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 10.0794115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3917878
• LogD (pH = 7.4): 3.3909147
• Log P: 3.3918002
• 摩尔折射率: 100.4641 cm^3
• 极化性: 38.00504 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4