1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 378187
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: N1(C(=O)Cc2sccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cc1cccs1
• InChI: InChI=1S/C17H21N3OS2/c21-17(6-16-2-1-5-23-16)20-8-13-3-4-15(20)10-19(7-13)9-14-11-22-12-18-14/h1-2,5,11-13,15H,3-4,6-10H2/t13-,15+/m0/s1
• InChIKey: HIMKIYNWCRLGOA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-2-yl)ethanone
• 别名: (1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-6-(2-thienylacetyl)-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): 0.7100264
• LogD (pH = 7.4): 1.9451144
• Log P: 2.0462284
• 摩尔折射率: 93.0414 cm^3
• 极化性: 36.06014 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: 1.52
• LOG S: -3.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4