ethyl 5-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}furan-2-carboxylate

• ChemBase编号: 401059
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1oc(C(=O)OCC)cc1)CCC2
• Canonical SMILES: CCOC(=O)c1ccc(o1)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H24N2O4/c1-3-26-19(24)18-10-9-15(27-18)13-23-12-6-11-21(14-23)16-7-4-5-8-17(16)22(2)20(21)25/h4-5,7-10H,3,6,11-14H2,1-2H3
• InChIKey: QNJLRZDINLVZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-ylmethyl}furan-2-carboxylate
• 别名: ethyl 5-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)methyl]-2-furoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3971991
• LogD (pH = 7.4): 1.349435
• Log P: 2.4991338
• 摩尔折射率: 101.8021 cm^3
• 极化性: 39.058952 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5