(1S,5R)-6-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 422419
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C20H28N4O/c1-22-11-17-4-6-19(15-22)23(13-17)12-16-5-7-20(25-2)18(10-16)14-24-9-3-8-21-24/h3,5,7-10,17,19H,4,6,11-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: QEZALADQOKVPIB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5098234
• LogD (pH = 7.4): 0.12056244
• Log P: 2.3265102
• 摩尔折射率: 112.4514 cm^3
• 极化性: 39.181507 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 1.57
• LOG S: -2.02
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5