(1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 750024
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: C1(=O)N([C@H]2CN(Cc3sc(nc3CC)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1sc(nc1CC)C
• InChI: InChI=1S/C17H27N3O2S/c1-4-15-16(23-12(2)18-15)11-19-9-13-5-6-14(10-19)20(17(13)21)7-8-22-3/h13-14H,4-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: ZINMPUSLQRCYHN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(2-methoxyethyl)-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): -1.7493886
• LogD (pH = 7.4): -0.09396515
• Log P: 1.3715397
• 摩尔折射率: 91.8405 cm^3
• 极化性: 35.709698 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.91
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6