(1S,5R)-6-(2-methoxyethyl)-3-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 677546
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H22N4O3S/c1-11-14(21-6-8-25-17(21)18-11)16(23)19-9-12-3-4-13(10-19)20(15(12)22)5-7-24-2/h6,8,12-13H,3-5,7,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: HNIAMULZUBWORT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-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): -0.14751972
• LogD (pH = 7.4): -0.14670174
• Log P: -0.14669129
• 摩尔折射率: 105.4414 cm^3
• 极化性: 35.546856 Å^3
• 极化表面积: 67.15 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: 1.37
• LOG S: -3.01
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4