(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 838165
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1sc(cc1)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc(s1)C)OC
• InChI: InChI=1S/C19H22N2O3S/c1-12-4-6-15(25-12)11-20-10-13-8-17(20)19(22)21(13)16-9-14(23-2)5-7-18(16)24-3/h4-7,9,13,17H,8,10-11H2,1-3H3/t13-,17-/m0/s1
• InChIKey: LHTMPSBFAGAVFS-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2,5-dimethoxyphenyl)-5-[(5-methyl-2-thienyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.34007
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9314868
• LogD (pH = 7.4): 2.8772426
• Log P: 2.9230268
• 摩尔折射率: 97.294 cm^3
• 极化性: 37.6968 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.27
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3