(1S,5R)-6-propyl-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 400613
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H22N6O2/c1-2-7-24-15-5-3-14(18(24)26)9-22(10-15)17(25)13-4-6-16(19-8-13)23-11-20-21-12-23/h4,6,8,11-12,14-15H,2-3,5,7,9-10H2,1H3/t14-,15+/m0/s1
• InChIKey: UVIVBUBWLDIUAW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0873271
• LogD (pH = 7.4): 0.08773112
• Log P: 0.08773627
• 摩尔折射率: 108.0683 cm^3
• 极化性: 36.019855 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.37
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4