1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 543410
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-21(24-16-23-17)15-25-12-19-10-11-20(14-25)26(13-19)22(27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,16,19-20H,5,8-15H2,1H3,(H,23,24)/t19-,20+/m0/s1
• InChIKey: RQOGWHJRQXBIRB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(4-phenylbutanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03453318
• LogD (pH = 7.4): 1.7377907
• Log P: 2.215121
• 摩尔折射率: 108.0911 cm^3
• 极化性: 41.880695 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6