(1R,5R)-6-(pyridin-2-ylmethyl)-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 671360
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H26N6O/c27-20(19-23-22-18-6-2-4-10-26(18)19)25-12-15-7-8-17(14-25)24(11-15)13-16-5-1-3-9-21-16/h1,3,5,9,15,17H,2,4,6-8,10-14H2/t15-,17-/m1/s1
• InChIKey: LNJOIQMSTPRTGJ-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7513429
• LogD (pH = 7.4): 0.49050274
• Log P: 0.5936522
• 摩尔折射率: 104.2167 cm^3
• 极化性: 39.093872 Å^3
• 极化表面积: 67.15 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: -0.06
• LOG S: -1.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3