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

• ChemBase编号: 713692
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1sc(nc1C)C(C)C)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-12(2)17-21-13(3)16(26-17)18(24)23-10-8-20(9-11-23)14-6-4-5-7-15(14)22-19(20)25/h4-7,12H,8-11H2,1-3H3,(H,22,25)
• InChIKey: PHXDTZHVVKJTRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7843573
• LogD (pH = 7.4): 2.7844112
• Log P: 2.7844124
• 摩尔折射率: 103.3531 cm^3
• 极化性: 38.55507 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.29
• LOG S: -3.85
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2