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

• ChemBase编号: 636744
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)c2cc(OC)ccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H23N3O2S/c1-24-18-4-2-3-15(7-18)19(23)22-9-14-5-6-17(22)11-21(8-14)10-16-12-25-13-20-16/h2-4,7,12-14,17H,5-6,8-11H2,1H3/t14-,17+/m0/s1
• InChIKey: KKVRLMKUWNUVGG-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9391253
• LogD (pH = 7.4): 1.9419717
• Log P: 1.9955105
• 摩尔折射率: 98.5633 cm^3
• 极化性: 37.855667 Å^3
• 极化表面积: 45.67 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: 1.42
• LOG S: -3.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4