propyl 1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxylate

• ChemBase编号: 670123
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)OCCC)CCC2
• Canonical SMILES: CCCOC(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C17H22N2O3/c1-3-11-22-16(21)19-10-6-9-17(12-19)13-7-4-5-8-14(13)18(2)15(17)20/h4-5,7-8H,3,6,9-12H2,1-2H3
• InChIKey: WCRLRLWSMMPPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxylate
• IUPAC传统名: propyl 1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-carboxylate
• 别名: propyl 1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidine]-1'-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 2.7
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 83.3146 cm^3
• 极化性: 32.230267 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.159644
• LogD (pH = 7.4): 2.159644
• Log P: 2.159644