1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 721794
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: N1(C(=O)CC(C1)NCc1c(ccs1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1sccc1C
• InChI: InChI=1S/C19H22N2OS/c1-13-6-7-23-18(13)11-20-16-10-19(22)21(12-16)17-8-14-4-2-3-5-15(14)9-17/h2-7,16-17,20H,8-12H2,1H3
• InChIKey: UPQABXVLSBOXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3-methyl-2-thienyl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5866795
• LogD (pH = 7.4): 2.288554
• Log P: 3.314335
• 摩尔折射率: 93.6853 cm^3
• 极化性: 36.334858 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: 3.69
• LOG S: -3.57
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4