(1S,5R)-3-(pyrazin-2-yl)-6-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 614200
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1
• InChI: InChI=1S/C19H25N7O/c27-19(18-23-22-16-4-2-1-3-9-25(16)18)26-12-14-5-6-15(26)13-24(11-14)17-10-20-7-8-21-17/h7-8,10,14-15H,1-6,9,11-13H2/t14-,15+/m0/s1
• InChIKey: OQBCNBKUOTYZJJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrazin-2-yl)-6-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrazin-2-yl)-6-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5000025
• LogD (pH = 7.4): 0.5001789
• Log P: 0.50018114
• 摩尔折射率: 103.3824 cm^3
• 极化性: 37.848003 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.21
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2