(1S,5R)-6-(cyclopropylmethyl)-7-oxo-N-[2-(thiophen-2-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 315947
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCCc3sccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)NCCc1cccs1
• InChI: InChI=1S/C18H25N3O2S/c22-17-14-5-6-15(21(17)10-13-3-4-13)12-20(11-14)18(23)19-8-7-16-2-1-9-24-16/h1-2,9,13-15H,3-8,10-12H2,(H,19,23)/t14-,15+/m0/s1
• InChIKey: MFQAKDKHXJBHQA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-7-oxo-N-[2-(thiophen-2-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-7-oxo-N-[2-(thiophen-2-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-N-[2-(2-thienyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2458935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7714562
• LogD (pH = 7.4): 1.7714571
• Log P: 1.7714571
• 摩尔折射率: 93.6873 cm^3
• 极化性: 36.15935 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5