1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 325364
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)Cc2sc(nc2C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H23N3O2S/c1-10-15(22-11(2)17-10)6-16(21)19-8-13-4-5-14(19)9-18(7-13)12(3)20/h13-14H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: VAZROWIGJKPKTI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-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): -0.060709536
• LogD (pH = 7.4): -0.058852937
• Log P: -0.05882921
• 摩尔折射率: 85.1486 cm^3
• 极化性: 32.884747 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2