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

• ChemBase编号: 722998
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1cc3c(OCCO3)cc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1ccc3c(c1)OCCO3)cccc2
• InChI: InChI=1S/C21H22N2O3/c24-20-21(16-4-1-2-5-17(16)22-20)8-3-9-23(14-21)13-15-6-7-18-19(12-15)26-11-10-25-18/h1-2,4-7,12H,3,8-11,13-14H2,(H,22,24)
• InChIKey: VANFIIOTTIHGQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.17985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32418084
• LogD (pH = 7.4): 2.090123
• Log P: 2.8076675
• 摩尔折射率: 100.6013 cm^3
• 极化性: 38.37763 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: 3.1
• LOG S: -4.4
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2