4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one

• ChemBase编号: 617269
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CC(C1)NCc1cc2c(OCCO2)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24N2O3/c25-22-12-18(14-24(22)19-10-16-3-1-2-4-17(16)11-19)23-13-15-5-6-20-21(9-15)27-8-7-26-20/h1-6,9,18-19,23H,7-8,10-14H2
• InChIKey: DEWZYTFDQVPCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one
• 别名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32692435
• LogD (pH = 7.4): 1.37482
• Log P: 2.4011648
• 摩尔折射率: 102.7116 cm^3
• 极化性: 40.23218 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4