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

• ChemBase编号: 409460
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H25N3O/c1-23-19-17-7-8-18(19)13-21(12-17)11-15-5-2-3-6-16(15)14-22-10-4-9-20-22/h2-6,9-10,17-19H,7-8,11-14H2,1H3/t17-,18+,19+
• InChIKey: SEQBEVAJRARTFA-BWTSREIZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2960858
• LogD (pH = 7.4): 1.4653034
• Log P: 2.523083
• 摩尔折射率: 103.6228 cm^3
• 极化性: 35.82871 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.25
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5