(1S,6R)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 376613
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(C(=O)c2ccc(c3ncn[nH]3)cc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C16H19N5O/c22-16(21-13-5-6-14(21)9-17-8-7-13)12-3-1-11(2-4-12)15-18-10-19-20-15/h1-4,10,13-14,17H,5-9H2,(H,18,19,20)/t13-,14+/m1/s1
• InChIKey: PDCAVKFHRDGCHP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[4-(2H-1,2,4-triazol-3-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 8.120016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9534938
• LogD (pH = 7.4): -0.40119654
• Log P: 0.0063485284
• 摩尔折射率: 95.3951 cm^3
• 极化性: 32.31246 Å^3
• 极化表面积: 73.91 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: 0.7
• LOG S: -1.97
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2