1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 309181
• 分子式: C13H16N2O
• 平均质量: 216.27894
• 单一同位素质量: 216.12626314
• SMILES: C12(C(=O)N(c3c1cccc3)C)CNCCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCNC3)cccc2
• InChI: InChI=1S/C13H16N2O/c1-15-11-6-3-2-5-10(11)13(12(15)16)7-4-8-14-9-13/h2-3,5-6,14H,4,7-9H2,1H3
• InChIKey: WFVNSFIYTRKAIS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19982725

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0684032
• LogD (pH = 7.4): -0.76736987
• Log P: 1.0510801
• 摩尔折射率: 62.8525 cm^3
• 极化性: 24.479946 Å^3
• 极化表面积: 32.34 Å^2