(1R,5S,8S)-8-methoxy-3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octane

• ChemBase编号: 577933
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(ncc(c1)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC)c1c(OC)cccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H25N3O2/c1-23-18-6-4-3-5-17(18)22-11-14(9-20-22)10-21-12-15-7-8-16(13-21)19(15)24-2/h3-6,9,11,15-16,19H,7-8,10,12-13H2,1-2H3/t15-,16+,19+
• InChIKey: CQFINBWCNOUDKZ-MNZLEMJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-8-methoxy-3-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48944944
• LogD (pH = 7.4): 1.2759819
• Log P: 2.298897
• 摩尔折射率: 94.9317 cm^3
• 极化性: 37.262493 Å^3
• 极化表面积: 39.52 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: 2.61
• LOG S: -2.81
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5