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

• ChemBase编号: 432882
• 分子式: C23H31N3OS
• 平均质量: 397.57674
• 单一同位素质量: 397.21878363
• SMILES: N1(C(=O)Cc2sc(nc2C)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3OS/c1-17-22(28-18(2)24-17)13-23(27)26-15-20-10-11-21(26)16-25(14-20)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: GDLPDVWZDGEQCG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-(3-phenylpropyl)-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): -0.116842665
• LogD (pH = 7.4): 1.3770585
• Log P: 3.1719794
• 摩尔折射率: 114.846 cm^3
• 极化性: 44.512157 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6