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

• ChemBase编号: 315428
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: N1(C(=O)CC(C1)NC1CCSCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC1CCSCC1
• InChI: InChI=1S/C18H24N2OS/c21-18-11-16(19-15-5-7-22-8-6-15)12-20(18)17-9-13-3-1-2-4-14(13)10-17/h1-4,15-17,19H,5-12H2
• InChIKey: KYBAKWORCSNCEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1361141
• LogD (pH = 7.4): 0.05374539
• Log P: 2.0162194
• 摩尔折射率: 91.5947 cm^3
• 极化性: 36.038002 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: 2.64
• LOG S: -3.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3