(1S,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 426147
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C23H34N4O/c1-23(2,3)22-11-19(24-25-22)15-27-14-18-5-8-20(27)16-26(13-18)12-17-6-9-21(28-4)10-7-17/h6-7,9-11,18,20H,5,8,12-16H2,1-4H3,(H,24,25)/t18-,20+/m0/s1
• InChIKey: TTYFYGYQJZFMAK-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.914933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96310174
• LogD (pH = 7.4): 2.8616087
• Log P: 3.7493634
• 摩尔折射率: 115.2566 cm^3
• 极化性: 44.714485 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.77
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6