2-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 323675
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: OCCn1cc(c(n1)C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O2/c1-17-20(15-26(23-17)9-10-27)14-25-13-19-3-6-21(25)16-24(12-19)11-18-4-7-22(28-2)8-5-18/h4-5,7-8,15,19,21,27H,3,6,9-14,16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: JTJUFVGQRNEDGD-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2575676
• LogD (pH = 7.4): 0.7818982
• Log P: 1.7677784
• 摩尔折射率: 123.3352 cm^3
• 极化性: 43.39465 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.400521
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.27
• LOG S: -2.08
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5