(1S,5R)-3-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 523204
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C)N
• InChI: InChI=1S/C18H26N4O2S/c1-4-14-15(25-18(19)20-14)17(24)21-9-12-5-6-13(10-21)22(16(12)23)8-7-11(2)3/h7,12-13H,4-6,8-10H2,1-3H3,(H2,19,20)/t12-,13+/m0/s1
• InChIKey: VADNFNAYZKDVHS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.808622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8666097
• LogD (pH = 7.4): 1.8685911
• Log P: 1.8686163
• 摩尔折射率: 99.9773 cm^3
• 极化性: 37.339794 Å^3
• 极化表面积: 79.53 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.9
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4