1-[(1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 840669
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c1(sc(nc1CC)C)CN1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C16H25N3OS/c1-4-15-16(21-11(2)17-15)10-19-8-13-5-6-14(19)9-18(7-13)12(3)20/h13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: CPEHCJLTARCNNC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-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): -1.4313504
• LogD (pH = 7.4): 0.3391946
• Log P: 1.3049456
• 摩尔折射率: 85.395 cm^3
• 极化性: 33.160606 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: 1.78
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3