1-(2,3-dihydro-1H-inden-2-yl)-4-[(1,4-dithiepan-6-yl)amino]pyrrolidin-2-one

• ChemBase编号: 558852
• 分子式: C18H24N2OS2
• 平均质量: 348.52596
• 单一同位素质量: 348.1330054
• SMILES: N1(C(=O)CC(C1)NC1CSCCSC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC1CSCCSC1
• InChI: InChI=1S/C18H24N2OS2/c21-18-9-15(19-16-11-22-5-6-23-12-16)10-20(18)17-7-13-3-1-2-4-14(13)8-17/h1-4,15-17,19H,5-12H2
• InChIKey: AQTSUFLFFLQXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1,4-dithiepan-6-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1,4-dithiepan-6-ylamino)pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1,4-dithiepan-6-ylamino)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.78245306
• LogD (pH = 7.4): 0.83624893
• Log P: 2.1171687
• 摩尔折射率: 99.501 cm^3
• 极化性: 39.098248 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.43
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3