(1S,5R)-3-(6-aminopyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 568005
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)N)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Nc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H18N6OS/c16-13-3-14(18-8-17-13)20-4-10-1-2-12(6-20)21(15(10)22)5-11-7-23-9-19-11/h3,7-10,12H,1-2,4-6H2,(H2,16,17,18)/t10-,12+/m0/s1
• InChIKey: QXNRRIVNTZRHTB-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-aminopyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-aminopyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-amino-4-pyrimidinyl)-6-(1,3-thiazol-4-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: 1
• LogD (pH = 5.5): -0.7859009
• LogD (pH = 7.4): 0.5308476
• Log P: 0.74017596
• 摩尔折射率: 89.3218 cm^3
• 极化性: 32.732964 Å^3
• 极化表面积: 88.24 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: -0.41
• LOG S: -2.57
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3