(1R,5R)-3-cyclobutanecarbonyl-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 366985
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3cscc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccsc1
• InChI: InChI=1S/C17H24N2OS/c20-17(15-2-1-3-15)19-9-13-4-5-16(11-19)18(8-13)10-14-6-7-21-12-14/h6-7,12-13,15-16H,1-5,8-11H2/t13-,16-/m1/s1
• InChIKey: IJVAGGFGENORBJ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(3-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.009891469
• LogD (pH = 7.4): 1.7627861
• Log P: 2.5635495
• 摩尔折射率: 85.8494 cm^3
• 极化性: 33.46309 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3