(1R,5R)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 864534
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3nc[nH]c3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c[nH]cn1)N(C)C
• InChI: InChI=1S/C14H23N5O/c1-17(2)14(20)19-7-11-3-4-13(9-19)18(6-11)8-12-5-15-10-16-12/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,15,16)/t11-,13-/m1/s1
• InChIKey: LAYNWOGFYFMDCV-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.908489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7859173
• LogD (pH = 7.4): -0.53080446
• Log P: -0.36444888
• 摩尔折射率: 77.6461 cm^3
• 极化性: 29.820662 Å^3

Provided by Chembridge

• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.52