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

• ChemBase编号: 654818
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCCc3sccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)NCCc1cccs1)C
• InChI: InChI=1S/C18H26N4O3S/c1-20(2)16(23)12-22-14-6-5-13(17(22)24)10-21(11-14)18(25)19-8-7-15-4-3-9-26-15/h3-4,9,13-14H,5-8,10-12H2,1-2H3,(H,19,25)/t13-,14+/m0/s1
• InChIKey: XOEDSKIURPEMLM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.58
• 极化表面积: 72.96 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.169909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10927237
• LogD (pH = 7.4): 0.1092726
• Log P: 0.10927261
• 摩尔折射率: 99.4455 cm^3
• 极化性: 38.143448 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5