(1S,5R)-3-cyclobutanecarbonyl-6-[5-(methoxymethyl)thiophene-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 524259
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)c2sc(cc2)COC)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N2O3S/c1-24-12-16-7-8-17(25-16)19(23)21-10-13-5-6-15(21)11-20(9-13)18(22)14-3-2-4-14/h7-8,13-15H,2-6,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: RTHAMNMRNZDQRA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[5-(methoxymethyl)thiophene-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-[5-(methoxymethyl)thiophene-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0607994
• LogD (pH = 7.4): 2.0608008
• Log P: 2.0608008
• 摩尔折射率: 97.3138 cm^3
• 极化性: 37.369316 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.53
• LOG S: -3.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4