(1S,5R)-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 387566
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(ncc(c1)CN1[C@H]2CN(C[C@@H](C1)CC2)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H26N4O/c1-21-10-15-7-8-17(14-21)22(11-15)12-16-9-20-23(13-16)18-5-3-4-6-19(18)24-2/h3-6,9,13,15,17H,7-8,10-12,14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: YKIBQFDDGGZXHI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-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): -1.5491486
• LogD (pH = 7.4): 0.084775195
• Log P: 2.2599955
• 摩尔折射率: 97.2971 cm^3
• 极化性: 38.112076 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.57
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4