1-methyl-1'-[(5-methylfuran-2-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 749313
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(CC1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C19H22N2O2/c1-14-7-8-15(23-14)13-21-11-9-19(10-12-21)16-5-3-4-6-17(16)20(2)18(19)22/h3-8H,9-13H2,1-2H3
• InChIKey: BGIWLRBUUGWHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[(5-methylfuran-2-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(5-methyl-2-furyl)methyl]spiro[indole-3,4'-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): -0.63463616
• LogD (pH = 7.4): 1.1118107
• Log P: 2.2625017
• 摩尔折射率: 90.4544 cm^3
• 极化性: 34.541325 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.73
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2