1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 477088
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Cc1sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)CC(=O)N1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C14H21N3OS/c1-9-13(19-10(2)16-9)7-14(18)17-11-3-4-12(17)8-15-6-5-11/h11-12,15H,3-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: CMNLRGVYKHTWCT-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: (1S*,6R*)-9-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5827742
• LogD (pH = 7.4): -0.9836372
• Log P: 0.3464337
• 摩尔折射率: 75.5081 cm^3
• 极化性: 29.486591 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.09
• LOG S: -2.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2