(1S,5R)-6-(pyridin-2-ylmethyl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 536472
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H26N6O2/c28-20-15-8-9-17(27(20)13-16-6-3-4-10-22-16)14-25(12-15)21(29)19-24-23-18-7-2-1-5-11-26(18)19/h3-4,6,10,15,17H,1-2,5,7-9,11-14H2/t15-,17+/m0/s1
• InChIKey: VOCDDWOBQRRHQP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(pyridin-2-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-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): 0.36094248
• LogD (pH = 7.4): 0.37845662
• Log P: 0.37868488
• 摩尔折射率: 108.4909 cm^3
• 极化性: 40.649902 Å^3
• 极化表面积: 84.22 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: -0.26
• LOG S: -1.86
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3