(1S,5R)-6-(3,5-dimethylbenzoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 453645
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H25N3OS/c1-14-5-15(2)7-17(6-14)20(24)23-9-16-3-4-19(23)11-22(8-16)10-18-12-25-13-21-18/h5-7,12-13,16,19H,3-4,8-11H2,1-2H3/t16-,19+/m0/s1
• InChIKey: GJAYZCADFUUQMA-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8834549
• LogD (pH = 7.4): 3.0872872
• Log P: 3.1800246
• 摩尔折射率: 102.1825 cm^3
• 极化性: 38.855125 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3