(1S,5R)-6-benzyl-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 406798
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C21H25N5O2/c27-20-16-9-10-17(26(20)12-15-6-2-1-3-7-15)14-24(13-16)21(28)19-23-22-18-8-4-5-11-25(18)19/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+/m0/s1
• InChIKey: LHXQFWNLGPWQLJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.070247
• LogD (pH = 7.4): 1.0703158
• Log P: 1.0703168
• 摩尔折射率: 106.569 cm^3
• 极化性: 39.68787 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.53
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3