(1S,5R)-3-(4-propylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 627490
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(cc3)CCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C21H25N3O2S/c1-2-3-15-4-6-16(7-5-15)20(25)23-10-17-8-9-19(12-23)24(21(17)26)11-18-13-27-14-22-18/h4-7,13-14,17,19H,2-3,8-12H2,1H3/t17-,19+/m0/s1
• InChIKey: KCTKWKZMHISIHK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-propylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-propylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-propylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8960607
• LogD (pH = 7.4): 2.8962028
• Log P: 2.8962045
• 摩尔折射率: 106.0165 cm^3
• 极化性: 40.47112 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5