1'-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 567489
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1cc3c(cc1C)OCCO3)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1cc3OCCOc3cc1C)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15-12-19-20(27-11-10-26-19)13-16(15)14-24-8-6-22(7-9-24)17-4-2-3-5-18(17)23-21(22)25/h2-5,12-13H,6-11,14H2,1H3,(H,23,25)
• InChIKey: ROKUCOXKMQDBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19919533
• LogD (pH = 7.4): 1.9265769
• Log P: 3.1651814
• 摩尔折射率: 105.7965 cm^3
• 极化性: 40.14209 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.46
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2