(1R,5R)-3-benzoyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 586900
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C18H22N4O/c23-18(15-4-2-1-3-5-15)22-11-14-6-7-16(12-22)21(10-14)13-17-19-8-9-20-17/h1-5,8-9,14,16H,6-7,10-13H2,(H,19,20)/t14-,16-/m1/s1
• InChIKey: BIRNYASRFVILJG-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.618205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3241446
• LogD (pH = 7.4): 1.2963474
• Log P: 1.3676136
• 摩尔折射率: 89.6957 cm^3
• 极化性: 34.36729 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.87
• LOG S: -2.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3