1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 447755
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H25FN2O3/c23-17-7-5-16(6-8-17)13-24-12-11-18-9-10-22(26)25(18)14-19-15-27-20-3-1-2-4-21(20)28-19/h1-8,18-19,24H,9-15H2
• InChIKey: HHLGVIFHWCGCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{2-[(4-fluorobenzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53008306
• LogD (pH = 7.4): 0.5736204
• Log P: 2.6411858
• 摩尔折射率: 103.9602 cm^3
• 极化性: 40.629498 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.48
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7