(2S,3'S,4'S,5'S)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1,3-dihydrospiro[indene-2,2'-oxolane]-3'-carboxylic acid

• ChemBase编号: 3932
• 分子式: C29H19Cl2N3O6S
• 平均质量: 608.44866
• 单一同位素质量: 607.0371617
• SMILES: Cc1ccc2C(=O)[C@]3(O[C@@H]([C@H]([C@@H]3C(=O)O)C(=O)Nc3ccc(cc3)c3csnn3)c3ccc(Cl)c(Cl)c3)C(=O)c2c1
• Canonical SMILES: Cc1ccc2c(c1)C(=O)[C@]1(C2=O)O[C@@H]([C@H]([C@@H]1C(=O)O)C(=O)Nc1ccc(cc1)c1nnsc1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23+,24+,29-/m0/s1
• InChIKey: KNRVCCXHLSHTFW-SEAFADMZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3'S,4'S,5'S)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1,3-dihydrospiro[indene-2,2'-oxolane]-3'-carboxylic acid
• IUPAC传统名: (2S,3'S,4'S,5'S)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}spiro[indene-2,2'-oxolane]-3'-carboxylic acid
• 别名: Bilh 434

登记号

• PubChem SID: 46505529; 160967367
• PubChem CID: 46936950

理论计算性质

JChem

• Acid pKa: 3.9204795
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 4.347028
• LogD (pH = 7.4): 2.7301078
• Log P: 5.9330087
• 摩尔折射率: 152.604 cm^3
• 极化性: 58.813446 Å^3
• 极化表面积: 135.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.06
• LOG S: -5.91
• 溶解度: 7.42e-04 g/l

详细说明

DrugBank - DB04330

Drug information: experimental