5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 756010
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H20N4O2S/c22-16-4-2-13(5-18-16)17(23)21-7-12-1-3-15(21)9-20(6-12)8-14-10-24-11-19-14/h2,4-5,10-12,15H,1,3,6-9H2,(H,18,22)/t12-,15+/m0/s1
• InChIKey: PLZXGAKLUHAFCW-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4281867
• LogD (pH = 7.4): -0.14251769
• Log P: -0.025731193
• 摩尔折射率: 92.8304 cm^3
• 极化性: 35.19485 Å^3
• 极化表面积: 65.54 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: -1.07
• LOG S: -2.11
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3