(1S,5R)-N-cyclopentyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 352553
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NC3CCCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)NC1CCCC1
• InChI: InChI=1S/C17H24N4O2S/c22-16-12-5-6-15(21(16)8-14-10-24-11-18-14)9-20(7-12)17(23)19-13-3-1-2-4-13/h10-13,15H,1-9H2,(H,19,23)/t12-,15+/m0/s1
• InChIKey: ANCCGPJDSKYYMP-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-cyclopentyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-cyclopentyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-cyclopentyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.740481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88415897
• LogD (pH = 7.4): 0.8843019
• Log P: 0.88430375
• 摩尔折射率: 91.0894 cm^3
• 极化性: 35.31261 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3