(1R,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 502903
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3nc[nH]c3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C17H21N5O/c23-17(16-3-1-2-6-19-16)22-9-13-4-5-15(11-22)21(8-13)10-14-7-18-12-20-14/h1-3,6-7,12-13,15H,4-5,8-11H2,(H,18,20)/t13-,15-/m1/s1
• InChIKey: DRHGCJLSYPGRPC-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(1H-imidazol-4-ylmethyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.908489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.726411
• LogD (pH = 7.4): 0.42220184
• Log P: 0.5440968
• 摩尔折射率: 87.3176 cm^3
• 极化性: 33.479916 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.24
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3