(1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 448676
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C20H21FN6O/c21-16-5-2-14(3-6-16)10-25-11-15-4-7-17(13-25)26(12-15)19(28)18-23-20-22-8-1-9-27(20)24-18/h1-3,5-6,8-9,15,17H,4,7,10-13H2/t15-,17+/m0/s1
• InChIKey: BVOIJNBKIMJBGZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66368556
• LogD (pH = 7.4): 2.280976
• Log P: 2.605027
• 摩尔折射率: 114.8381 cm^3
• 极化性: 38.45737 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.8
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3