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

• ChemBase编号: 728808
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)Cc2sc(nc2C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H26N4OS/c1-14-19(26-15(2)22-14)8-20(25)24-12-17-5-6-18(24)13-23(11-17)10-16-4-3-7-21-9-16/h3-4,7,9,17-18H,5-6,8,10-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: IPRMAWOUGJUMSF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-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): -1.3030111
• LogD (pH = 7.4): 0.4683191
• Log P: 1.2210771
• 摩尔折射率: 103.3331 cm^3
• 极化性: 40.0076 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