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

• ChemBase编号: 529382
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H34N4O/c1-19-22(17-27(24-19)12-13-28)16-26-15-21-9-10-23(26)18-25(14-21)11-5-8-20-6-3-2-4-7-20/h2-4,6-7,17,21,23,28H,5,8-16,18H2,1H3/t21-,23+/m0/s1
• InChIKey: NSQIKMADRKUTBN-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.824756
• LogD (pH = 7.4): 0.16414689
• Log P: 2.6586795
• 摩尔折射率: 126.228 cm^3
• 极化性: 44.499454 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.01
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8