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

• ChemBase编号: 328143
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1nc2n(n1)cccn2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H19N7O2/c27-17-13-5-6-15(25(17)11-14-4-1-2-7-20-14)12-24(10-13)18(28)16-22-19-21-8-3-9-26(19)23-16/h1-4,7-9,13,15H,5-6,10-12H2/t13-,15+/m0/s1
• InChIKey: DHSPBQITGQALBC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.74106073
• LogD (pH = 7.4): 0.7586078
• Log P: 0.75883645
• 摩尔折射率: 111.6158 cm^3
• 极化性: 37.609592 Å^3
• 极化表面积: 96.59 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: 6
• 质子供体: 0
• Log P: -1.34
• LOG S: -0.82
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 3