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

• ChemBase编号: 357694
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)C(=O)CCCN(C)C
• Canonical SMILES: CN(CCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C18H31N5O/c1-14-17(20-13-19-14)12-22-9-15-6-7-16(11-22)23(10-15)18(24)5-4-8-21(2)3/h13,15-16H,4-12H2,1-3H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: QYGPLVYDUKGSAB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(dimethylamino)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: N,N-dimethyl-4-{(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-4-oxo-1-butanamine

理论计算性质

JChem

• Acid pKa: 14.055671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.942066
• LogD (pH = 7.4): -2.9324708
• Log P: -0.09118365
• 摩尔折射率: 97.0506 cm^3
• 极化性: 37.490887 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.36
• LOG S: -1.94
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6