(1S,5R)-3-[2-(pyridin-3-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 781159
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cnccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)Cc1cccnc1
• InChI: InChI=1S/C18H20N4O2S/c23-17(6-13-2-1-5-19-7-13)21-8-14-3-4-16(10-21)22(18(14)24)9-15-11-25-12-20-15/h1-2,5,7,11-12,14,16H,3-4,6,8-10H2/t14-,16+/m0/s1
• InChIKey: BFJXGXRCDSKOKE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(pyridin-3-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(pyridin-3-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-pyridinylacetyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17496115
• LogD (pH = 7.4): 0.25499007
• Log P: 0.25613874
• 摩尔折射率: 93.6678 cm^3
• 极化性: 36.2125 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.41
• LOG S: -1.46
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4