1'-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 864006
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1scc(c1)CN(C)C)CCC2
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC2(C1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C21H27N3OS/c1-22(2)12-16-11-17(26-14-16)13-24-10-6-9-21(15-24)18-7-4-5-8-19(18)23(3)20(21)25/h4-5,7-8,11,14H,6,9-10,12-13,15H2,1-3H3
• InChIKey: YDTSRRSBDJAOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-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): -2.8981376
• LogD (pH = 7.4): 0.23398803
• Log P: 3.0128794
• 摩尔折射率: 108.1924 cm^3
• 极化性: 41.61416 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4