(4R)-4-amino-2-[3-(13C,2H3)methoxypropyl]-1,1-dioxo-2H,3H,4H-1λ6,7,2-thieno[3,2-e][1λ6,2]thiazine-6-sulfonamide

• ChemBase编号: 166172
• 分子式: C10H17N3O5S3
• 平均质量: 356.44673484
• 单一同位素质量: 356.0363885
• SMILES: N1(C[C@@H](c2c(S1(=O)=O)sc(c2)S(=O)(=O)N)N)CCCO[13CH3]
• Canonical SMILES: [13CH3]OCCCN1C[C@H](N)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
• InChI: InChI=1S/C10H17N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5,8H,2-4,6,11H2,1H3,(H2,12,14,15)/t8-/m0/s1/i1+1
• InChIKey: MVBJPOIMDXIBKC-YNJRARPOSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-amino-2-[3-(^1^3C,^2H₃)methoxypropyl]-1,1-dioxo-2H,3H,4H-1λ^6,7,2-thieno[3,2-e][1λ^6,2]thiazine-6-sulfonamide
• IUPAC传统名: (4R)-4-amino-2-[3-(^1^3C,^2H₃)methoxypropyl]-1,1-dioxo-3H,4H-1λ^6,7,2-thieno[3,2-e][1λ^6,2]thiazine-6-sulfonamide
• 别名: (4R)-4-Amino-3,4-dihydro-2-[(3-methoxy-13C,d3)propyl]-2H-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-Dioxide; AL 8520-13C,d3; N-Desethyl Brinzolamide-13C,d3

登记号

• PubChem SID: 162260305
• PubChem CID: 71315595

理论计算性质

• Acid pKa: 8.248398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0291858
• LogD (pH = 7.4): -1.5523721
• Log P: -1.5017134
• 摩尔折射率: 77.6763 cm^3
• 极化性: 32.37697 Å^3
• 极化表面积: 132.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D288902

Labelled Brinzolamide derivative; a carbonic anhydrase inhibitor as antiglaucoma agent.

参考文献

• Maren, T., et al.: Mol. Pharmacol., 44, 901 (1993)
• Baird, T., et al.: Biochemistry, 36, 2669 (1993)
• Chen, H., et al.: Bioorg. Med. Chem., 8, 957 (1993)