(1R,5S)-6-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 598470
• 分子式: C18H22ClN3
• 平均质量: 315.84038
• 单一同位素质量: 315.1502254
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C18H22ClN3/c1-21-11-15(12-22-10-13-4-2-7-17(22)8-13)18(20-21)14-5-3-6-16(19)9-14/h3,5-6,9,11,13,17H,2,4,7-8,10,12H2,1H3/t13-,17+/m1/s1
• InChIKey: OQJFZIHZBJLCCR-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.792731
• LogD (pH = 7.4): 1.8854008
• Log P: 4.2257648
• 摩尔折射率: 102.2263 cm^3
• 极化性: 36.52642 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.81
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3