1'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 584809
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1sc(nc1CC)C)CC2
• Canonical SMILES: CCc1nc(sc1CN1CCC2(CC1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C20H25N3OS/c1-4-16-18(25-14(2)21-16)13-23-11-9-20(10-12-23)15-7-5-6-8-17(15)22(3)19(20)24/h5-8H,4,9-13H2,1-3H3
• InChIKey: QUJSGRNAQQXQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methylspiro[indole-3,4'-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): -0.34714967
• LogD (pH = 7.4): 1.3233947
• Log P: 2.7488966
• 摩尔折射率: 101.5654 cm^3
• 极化性: 39.04606 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3