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

• ChemBase编号: 573521
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(CC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ncccc2)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H26N4OS/c1-14-19(26-15(2)22-14)9-20(25)24-11-16-6-7-18(13-24)23(10-16)12-17-5-3-4-8-21-17/h3-5,8,16,18H,6-7,9-13H2,1-2H3/t16-,18-/m1/s1
• InChIKey: HDYMQUDOWVZNFU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29589647
• LogD (pH = 7.4): 1.1289312
• Log P: 1.302549
• 摩尔折射率: 102.8109 cm^3
• 极化性: 40.00843 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4