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

• ChemBase编号: 792189
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(n(nc1)C)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)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H30N4O/c1-16-19(10-22-23(16)2)14-25-13-18-4-7-20(25)15-24(12-18)11-17-5-8-21(26-3)9-6-17/h5-6,8-10,18,20H,4,7,11-15H2,1-3H3/t18-,20+/m0/s1
• InChIKey: NXKPUBCJEKLXGU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1,5-dimethyl-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): -0.539279
• LogD (pH = 7.4): 1.5202274
• Log P: 2.5260715
• 摩尔折射率: 117.6011 cm^3
• 极化性: 40.943954 Å^3
• 极化表面积: 33.53 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: 1.89
• LOG S: -2.39
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5