2-[(1S,5R)-3-[4-(1H-imidazol-1-yl)butanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 441630
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCn3cncc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCn1ccnc1)C
• InChI: InChI=1S/C18H27N5O3/c1-20(2)17(25)12-23-15-6-5-14(18(23)26)10-22(11-15)16(24)4-3-8-21-9-7-19-13-21/h7,9,13-15H,3-6,8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: JSAFPZJJSDXDPX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[4-(1H-imidazol-1-yl)butanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[4-(imidazol-1-yl)butanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[4-(1H-imidazol-1-yl)butanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9342834
• LogD (pH = 7.4): -1.4701171
• Log P: -1.4014188
• 摩尔折射率: 96.309 cm^3
• 极化性: 36.995083 Å^3
• 极化表面积: 78.75 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: 0
• Log P: -1.11
• LOG S: -2.2
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6