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

• ChemBase编号: 679885
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cscc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccsc1
• InChI: InChI=1S/C19H22N2OS/c22-19(17-4-2-1-3-5-17)21-11-15-6-7-18(13-21)20(10-15)12-16-8-9-23-14-16/h1-5,8-9,14-15,18H,6-7,10-13H2/t15-,18-/m1/s1
• InChIKey: JIEFXUUFFJPBFD-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-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): 0.67526215
• LogD (pH = 7.4): 2.4444277
• Log P: 3.1933591
• 摩尔折射率: 94.5197 cm^3
• 极化性: 36.200768 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: 2.31
• LOG S: -3.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3