4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 729811
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)CC(C1)NCc1c2OCOc2ccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCc1cccc2c1OCO2
• InChI: InChI=1S/C19H19FN2O3/c20-15-5-1-3-13(7-15)10-22-11-16(8-18(22)23)21-9-14-4-2-6-17-19(14)25-12-24-17/h1-7,16,21H,8-12H2
• InChIKey: UKSFRNVTGYPBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 4-[(1,3-benzodioxol-4-ylmethyl)amino]-1-(3-fluorobenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06963018
• LogD (pH = 7.4): 1.6541044
• Log P: 2.2656507
• 摩尔折射率: 90.0027 cm^3
• 极化性: 35.113308 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.34
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5