(1R,5S)-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 731127
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: C(=O)(N1C[C@@H]2CC[C@H]1CNC2)Nc1cc(n2ncnc2)ccc1
• Canonical SMILES: O=C(N1C[C@H]2CNC[C@@H]1CC2)Nc1cccc(c1)n1cncn1
• InChI: InChI=1S/C16H20N6O/c23-16(21-9-12-4-5-15(21)8-17-7-12)20-13-2-1-3-14(6-13)22-11-18-10-19-22/h1-3,6,10-12,15,17H,4-5,7-9H2,(H,20,23)/t12-,15+/m1/s1
• InChIKey: NVKBXFDIENNAHE-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-[3-(1,2,4-triazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5S*)-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.135877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2095659
• LogD (pH = 7.4): -0.6494015
• Log P: 0.7582194
• 摩尔折射率: 89.5037 cm^3
• 极化性: 33.656662 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.06
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2