(1S,5R)-3-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 666658
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C22H32N4O2/c1-27-11-10-25-15-19-4-6-21(25)17-24(14-19)13-18-5-7-22(28-2)20(12-18)16-26-9-3-8-23-26/h3,5,7-9,12,19,21H,4,6,10-11,13-17H2,1-2H3/t19-,21+/m0/s1
• InChIKey: NBWVNEKXXNEUDZ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0866518
• LogD (pH = 7.4): 0.39298752
• Log P: 2.2795348
• 摩尔折射率: 123.4949 cm^3
• 极化性: 43.5505 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.11
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8