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

• ChemBase编号: 510770
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1ncc[nH]1
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1)C
• InChI: InChI=1S/C15H25N5O/c1-18(2)15(21)11-19-7-12-3-4-13(9-19)20(8-12)10-14-16-5-6-17-14/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,16,17)/t12-,13+/m0/s1
• InChIKey: NEOLCNWPFNDCKX-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.653819
• LogD (pH = 7.4): -1.4411004
• Log P: -0.59506243
• 摩尔折射率: 82.4542 cm^3
• 极化性: 32.045513 Å^3
• 极化表面积: 55.47 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: 1
• Log P: -0.32
• LOG S: -2.36
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4