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

• ChemBase编号: 841344
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(nn(c1)CC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H32N4O/c1-4-26-15-20(17(2)23-26)14-25-13-19-5-8-21(25)16-24(12-19)11-18-6-9-22(27-3)10-7-18/h6-7,9-10,15,19,21H,4-5,8,11-14,16H2,1-3H3/t19-,21+/m0/s1
• InChIKey: KYFMSLQSHRFADY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxybenzyl)-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): -0.21091597
• LogD (pH = 7.4): 1.8286636
• Log P: 2.8146884
• 摩尔折射率: 121.7915 cm^3
• 极化性: 42.786663 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.95
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6