(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

• ChemBase编号: 5927
• 分子式: C18H28N4O4S2
• 平均质量: 428.56932
• 单一同位素质量: 428.1551974
• SMILES: C1CCCC1[C@H]1Nc2c(S(=O)(=O)N1)cc(c(c2)C)S(=O)(=O)N1CCN(C)CC1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc2c(cc1C)N[C@@H](NS2(=O)=O)C1CCCC1
• InChI: InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
• InChIKey: CUMKMTBOHBENJI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• IUPAC传统名: (3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• 别名: (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

登记号

• PubChem SID: 99444774; 160969352
• PubChem CID: 44129629

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.80447423
• LogD (pH = 7.4): 1.3826687
• Log P: 1.3993716
• 摩尔折射率: 110.3168 cm^3
• 极化性: 43.446518 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.021675

ALOGPS 2.1

• Log P: 1.01
• LOG S: -3.15
• 溶解度: 3.00e-01 g/l

详细说明

DrugBank - DB08303

Drug information: experimental