(1S,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 719584
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(Cc2cc(c(cc2C)OC)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H32N4O/c1-15-8-22(27-4)16(2)7-19(15)11-26-10-18-5-6-20(26)12-25(9-18)13-21-17(3)23-14-24-21/h7-8,14,18,20H,5-6,9-13H2,1-4H3,(H,23,24)/t18-,20+/m0/s1
• InChIKey: VXQCCVUUYVNMPT-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-methoxy-2,5-dimethylbenzyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6286888
• LogD (pH = 7.4): 1.9749386
• Log P: 2.8583941
• 摩尔折射率: 111.0542 cm^3
• 极化性: 42.724285 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.49
• LOG S: -3.0
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5