(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 864661
• 分子式: C17H22N4OS2
• 平均质量: 362.51278
• 单一同位素质量: 362.12350334
• SMILES: N1(C(=O)NCc2sccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)NCc1cccs1
• InChI: InChI=1S/C17H22N4OS2/c22-17(18-6-16-2-1-5-24-16)21-8-13-3-4-15(21)10-20(7-13)9-14-11-23-12-19-14/h1-2,5,11-13,15H,3-4,6-10H2,(H,18,22)/t13-,15+/m0/s1
• InChIKey: JSYWYJYNWDPDTF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1,3-thiazol-4-ylmethyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-(1,3-thiazol-4-ylmethyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-N-(2-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.600401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47484678
• LogD (pH = 7.4): 1.7219455
• Log P: 1.8264923
• 摩尔折射率: 96.5055 cm^3
• 极化性: 37.209686 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.33
• LOG S: -2.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4