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

• ChemBase编号: 864019
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H32N4O/c1-17-21(15-27(24-17)8-9-28)14-25-12-18-6-7-22(25)16-26(13-18)23-10-19-4-2-3-5-20(19)11-23/h2-5,15,18,22-23,28H,6-14,16H2,1H3/t18-,22-/m1/s1
• InChIKey: SPWPUTCMPJIIKQ-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1711749
• LogD (pH = 7.4): -0.2661784
• Log P: 2.3137665
• 摩尔折射率: 124.6068 cm^3
• 极化性: 43.68449 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.79
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5