(1R,5R)-6-{[4-(1H-imidazol-1-yl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 525929
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)n1cncc1)N(C)C
• InChI: InChI=1S/C20H27N5O/c1-22(2)20(26)25-13-17-5-8-19(14-25)24(12-17)11-16-3-6-18(7-4-16)23-10-9-21-15-23/h3-4,6-7,9-10,15,17,19H,5,8,11-14H2,1-2H3/t17-,19-/m1/s1
• InChIKey: PAXFAFJNCJXOTF-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8683355
• LogD (pH = 7.4): 0.3088961
• Log P: 1.4357138
• 摩尔折射率: 113.1619 cm^3
• 极化性: 40.083233 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3