N,N-dimethyl-2-[(1S,5R)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 621560
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nccn1C)C
• InChI: InChI=1S/C16H25N5O2/c1-18(2)15(22)11-21-13-5-4-12(16(21)23)8-20(9-13)10-14-17-6-7-19(14)3/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: RYVBTJYBHCSUIH-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9378096
• LogD (pH = 7.4): -1.0781698
• Log P: -1.0309223
• 摩尔折射率: 87.0241 cm^3
• 极化性: 33.515034 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.42
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4