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

• ChemBase编号: 629370
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: n1c2n(nc1CN1C[C@H]3C(=O)N([C@@H](C1)CC3)Cc1ncsc1)cccn2
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C17H19N7OS/c25-16-12-2-3-14(23(16)7-13-10-26-11-19-13)8-22(6-12)9-15-20-17-18-4-1-5-24(17)21-15/h1,4-5,10-12,14H,2-3,6-9H2/t12-,14+/m0/s1
• InChIKey: GHJXGQXVGNURHL-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-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): -0.2880778
• LogD (pH = 7.4): 0.9107865
• Log P: 1.0020479
• 摩尔折射率: 108.5018 cm^3
• 极化性: 36.801525 Å^3
• 极化表面积: 79.52 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: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.02
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 4