(1S,5R)-6-(pyridin-2-ylmethyl)-3-{thieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 715004
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)scc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C19H19N5OS/c25-19-13-4-5-15(24(19)10-14-3-1-2-7-20-14)11-23(9-13)17-16-6-8-26-18(16)22-12-21-17/h1-3,6-8,12-13,15H,4-5,9-11H2/t13-,15+/m0/s1
• InChIKey: IBKUBUCJXMRABE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{thieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{thieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-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): 2.3128724
• LogD (pH = 7.4): 2.3412967
• Log P: 2.341666
• 摩尔折射率: 100.2353 cm^3
• 极化性: 38.37776 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.44
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3