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

• ChemBase编号: 586043
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(Cc2cc(Cn3nccc3)c(cc2)OC)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C19H26N4O/c1-24-19-6-4-15(9-17(19)13-23-8-2-7-21-23)11-22-12-16-3-5-18(14-22)20-10-16/h2,4,6-9,16,18,20H,3,5,10-14H2,1H3/t16-,18-/m0/s1
• InChIKey: FYKXMQWKSZVEKB-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9974173
• LogD (pH = 7.4): -0.57782155
• Log P: 1.9434623
• 摩尔折射率: 107.1567 cm^3
• 极化性: 37.3375 Å^3
• 极化表面积: 42.32 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: 1.59
• LOG S: -1.93
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5