(1S,4S)-2-(3-chlorophenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 663593
• 分子式: C18H15ClN2O4S
• 平均质量: 390.8407
• 单一同位素质量: 390.04410565
• SMILES: c1(C(=O)N2[C@@H]3C(=O)N([C@@H](C3)C2)c2cc(Cl)ccc2)c2c(cs1)OCCO2
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H15ClN2O4S/c19-10-2-1-3-11(6-10)21-12-7-13(17(21)22)20(8-12)18(23)16-15-14(9-26-16)24-4-5-25-15/h1-3,6,9,12-13H,4-5,7-8H2/t12-,13-/m0/s1
• InChIKey: VOPJSDIVNVICOZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chlorophenyl)-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.151247
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0662813
• LogD (pH = 7.4): 2.0662813
• Log P: 2.0662813
• 摩尔折射率: 95.4026 cm^3
• 极化性: 36.688065 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.38
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2