(1S,5R)-3-(2,4-dimethylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 599761
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H23N3O2S/c1-13-3-6-18(14(2)7-13)20(25)22-8-15-4-5-17(10-22)23(19(15)24)9-16-11-26-12-21-16/h3,6-7,11-12,15,17H,4-5,8-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: XJGVKMZGHPVUMJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,4-dimethylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,4-dimethylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,4-dimethylbenzoyl)-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): 2.5203447
• LogD (pH = 7.4): 2.5204868
• Log P: 2.5204885
• 摩尔折射率: 101.8557 cm^3
• 极化性: 38.560764 Å^3
• 极化表面积: 53.51 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: 0.99
• LOG S: -2.74
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3