(1S,5R)-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 771937
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-5-20-17(13(2)18(12)24)9-22-6-14-3-4-16(8-22)23(19(14)25)7-15-10-26-11-21-15/h5,10-11,14,16H,3-4,6-9H2,1-2H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: MNLREEZBHVPUCZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.837891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3314984
• LogD (pH = 7.4): 1.0134012
• Log P: 1.1511694
• 摩尔折射率: 102.2637 cm^3
• 极化性: 38.864475 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4