(1S,5R)-3-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 825959
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(nc(s1)OC)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C16H23N3O4S/c1-10-13(24-16(17-10)23-3)15(21)18-8-11-4-5-12(9-18)19(14(11)20)6-7-22-2/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: XKCQVUDWQXPONX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(2-methoxy-4-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43111336
• LogD (pH = 7.4): 0.4311136
• Log P: 0.4311136
• 摩尔折射率: 89.0385 cm^3
• 极化性: 34.246227 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.75
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5