1-methyl-1'-(thiophen-2-ylmethyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 347422
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1sccc1)CCC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCCN(C2)Cc1cccs1
• InChI: InChI=1S/C18H20N2OS/c1-19-16-8-3-2-7-15(16)18(17(19)21)9-5-10-20(13-18)12-14-6-4-11-22-14/h2-4,6-8,11H,5,9-10,12-13H2,1H3
• InChIKey: RYPLEUNUNJEWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(thiophen-2-ylmethyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-(2-thienylmethyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.30928433
• LogD (pH = 7.4): 0.9889111
• Log P: 3.0714824
• 摩尔折射率: 89.6497 cm^3
• 极化性: 34.563156 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2