(1R,5R)-3-benzoyl-6-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 700002
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(ccs3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1sccc1C
• InChI: InChI=1S/C20H24N2OS/c1-15-9-10-24-19(15)14-21-11-16-7-8-18(21)13-22(12-16)20(23)17-5-3-2-4-6-17/h2-6,9-10,16,18H,7-8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: WXFPMDIESSYMLP-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-[(3-methyl-2-thienyl)methyl]-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): 0.8276621
• LogD (pH = 7.4): 2.538657
• Log P: 3.8392198
• 摩尔折射率: 99.345 cm^3
• 极化性: 37.961506 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: 2.77
• LOG S: -4.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3