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

• ChemBase编号: 823166
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C17H21N5O/c23-17(14-2-1-5-18-8-14)22-10-13-3-4-15(11-22)21(9-13)12-16-19-6-7-20-16/h1-2,5-8,13,15H,3-4,9-12H2,(H,19,20)/t13-,15-/m1/s1
• InChIKey: CBDWOPLBFFMYRU-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82850814
• LogD (pH = 7.4): 0.08926669
• Log P: 0.14994109
• 摩尔折射率: 87.5388 cm^3
• 极化性: 33.47577 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: -0.3
• LOG S: -2.52
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3