(1S,5R)-6-(5-ethylthiophene-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 827477
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: N1(C(=O)c2sc(cc2)CC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H23N3OS2/c1-2-16-5-6-17(24-16)18(22)21-8-13-3-4-15(21)10-20(7-13)9-14-11-23-12-19-14/h5-6,11-13,15H,2-4,7-10H2,1H3/t13-,15+/m0/s1
• InChIKey: QUSIIYZQFPTSEY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-ethylthiophene-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-ethylthiophene-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-ethyl-2-thienyl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.1838017
• LogD (pH = 7.4): 3.1127682
• Log P: 3.1564927
• 摩尔折射率: 98.5703 cm^3
• 极化性: 37.622944 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.16
• LOG S: -3.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3