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

• ChemBase编号: 417165
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C17H21N5O/c23-17(14-3-5-18-6-4-14)22-10-13-1-2-15(11-22)21(9-13)12-16-19-7-8-20-16/h3-8,13,15H,1-2,9-12H2,(H,19,20)/t13-,15-/m1/s1
• InChIKey: JWXGYMQCRXWISM-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-imidazol-2-ylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1H-imidazol-2-ylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(1H-imidazol-2-ylmethyl)-3-isonicotinoyl-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): -0.840831
• LogD (pH = 7.4): 0.08728392
• Log P: 0.14994109
• 摩尔折射率: 87.5388 cm^3
• 极化性: 33.475143 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: -0.39
• LOG S: -2.45
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3