1-methyl-1'-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 822508
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1sc(nc1C)C(C)C)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1sc(nc1C)C(C)C)cccc2
• InChI: InChI=1S/C21H25N3O2S/c1-13(2)18-22-14(3)17(27-18)19(25)24-11-7-10-21(12-24)15-8-5-6-9-16(15)23(4)20(21)26/h5-6,8-9,13H,7,10-12H2,1-4H3
• InChIKey: BKTGTIGYWTZGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.804331
• LogD (pH = 7.4): 2.8043852
• Log P: 2.804386
• 摩尔折射率: 106.315 cm^3
• 极化性: 40.390682 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2