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

• ChemBase编号: 691847
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)[nH]cc4)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H18N6OS/c24-17-11-1-2-13(23(17)6-12-8-25-10-21-12)7-22(5-11)16-14-3-4-18-15(14)19-9-20-16/h3-4,8-11,13H,1-2,5-7H2,(H,18,19,20)/t11-,13+/m0/s1
• InChIKey: MSDOOFROMMSSJT-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.56171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05085582
• LogD (pH = 7.4): 1.2508243
• Log P: 1.4408684
• 摩尔折射率: 95.347 cm^3
• 极化性: 36.104156 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 0.06
• LOG S: -3.14
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3