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

• ChemBase编号: 415100
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C22H32N4/c1-16(2)20-7-4-18(5-8-20)11-26-12-19-6-9-21(26)13-25(10-19)14-22-17(3)23-15-24-22/h4-5,7-8,15-16,19,21H,6,9-14H2,1-3H3,(H,23,24)/t19-,21+/m0/s1
• InChIKey: SMALKEXOCDCHPQ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[4-(propan-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-isopropylphenyl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-isopropylbenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33074918
• LogD (pH = 7.4): 2.299396
• Log P: 3.234232
• 摩尔折射率: 108.6994 cm^3
• 极化性: 42.14916 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.32
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5