1-(3-phenylpropyl)-4-[(thiophen-3-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 823064
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: C1(=O)N(CC(C1)NCc1cscc1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NCc1cscc1
• InChI: InChI=1S/C18H22N2OS/c21-18-11-17(19-12-16-8-10-22-14-16)13-20(18)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,17,19H,4,7,9,11-13H2
• InChIKey: ORHMNFBXKJUKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-4-[(thiophen-3-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(3-phenylpropyl)-4-[(thiophen-3-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-(3-phenylpropyl)-4-[(3-thienylmethyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.33192486
• LogD (pH = 7.4): 2.0459144
• Log P: 3.0133872
• 摩尔折射率: 90.4812 cm^3
• 极化性: 35.307865 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -2.99
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7