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

• ChemBase编号: 344042
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)COC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H21N5O2S/c1-24-8-13-4-16(19-10-18-13)21-5-12-2-3-15(7-21)22(17(12)23)6-14-9-25-11-20-14/h4,9-12,15H,2-3,5-8H2,1H3/t12-,15+/m0/s1
• InChIKey: ZPPSMSKGZTXEEC-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-(methoxymethyl)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-[6-(methoxymethyl)pyrimidin-4-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[6-(methoxymethyl)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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9196391
• LogD (pH = 7.4): 0.9317366
• Log P: 0.931893
• 摩尔折射率: 95.3528 cm^3
• 极化性: 35.964622 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.48
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5