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

• ChemBase编号: 406050
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-23-17-6-7-18(22-9-3-8-20-22)16(10-17)13-21-11-14-4-5-15(12-21)19(14)24-2/h3,6-10,14-15,19H,4-5,11-13H2,1-2H3/t14-,15+,19+
• InChIKey: WRLBLMRDQORPEL-QWHZDKJVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-methoxy-3-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-8-methoxy-3-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-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): -0.3479478
• LogD (pH = 7.4): 1.4262091
• Log P: 2.298897
• 摩尔折射率: 94.9317 cm^3
• 极化性: 37.255856 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: 2.17
• LOG S: -2.43
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5