(1R,5R)-6-(cyclobutylmethyl)-3-(1H-1,2,4-triazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 439105
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: N1(C(=O)c2ncn[nH]2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1[nH]ncn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C15H23N5O/c21-15(14-16-10-17-18-14)20-8-12-4-5-13(9-20)19(7-12)6-11-2-1-3-11/h10-13H,1-9H2,(H,16,17,18)/t12-,13-/m1/s1
• InChIKey: YBRJIDUMABBJRS-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1H-1,2,4-triazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2H-1,2,4-triazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(1H-1,2,4-triazol-5-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 5.9904475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6432198
• LogD (pH = 7.4): -1.0778353
• Log P: -1.0443825
• 摩尔折射率: 81.683 cm^3
• 极化性: 30.560425 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: 0.59
• LOG S: -1.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3