1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 335911
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N3OS/c1-13-19-15(12-23-13)7-18(22)21-11-16-8-17(21)10-20(16)9-14-5-3-2-4-6-14/h2-6,12,16-17H,7-11H2,1H3/t16-,17-/m0/s1
• InChIKey: DTRCBJVLDWYZMV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (1S,4S)-2-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.050051704
• LogD (pH = 7.4): 1.6108477
• Log P: 1.9986731
• 摩尔折射率: 91.1578 cm^3
• 极化性: 35.461414 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4