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

• ChemBase编号: 348078
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: N1(C(=O)CC(C1)NCc1cscc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1ccsc1
• InChI: InChI=1S/C18H20N2OS/c21-18-9-16(19-10-13-5-6-22-12-13)11-20(18)17-7-14-3-1-2-4-15(14)8-17/h1-6,12,16-17,19H,7-11H2
• InChIKey: KAXGAWQFYVRIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(thiophen-3-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(thiophen-3-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-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): -0.01260501
• LogD (pH = 7.4): 1.7014714
• Log P: 2.6684742
• 摩尔折射率: 88.86 cm^3
• 极化性: 34.57409 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4