(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 628069
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)c2sc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H26N2O2S/c1-15-3-10-20(26-15)21(24)23-13-17-4-7-18(23)14-22(12-17)11-16-5-8-19(25-2)9-6-16/h3,5-6,8-10,17-18H,4,7,11-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: DGQWKOUAWVJGNI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(5-methyl-2-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• LogD (pH = 7.4): 3.1989942
• Log P: 3.813988
• 摩尔折射率: 105.8233 cm^3
• 极化性: 40.498837 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4501125

Provided by Chembridge

• Log P: 3.32
• LOG S: -4.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0