1-[2-(3-chlorophenyl)ethyl]-4-[(thian-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 450877
• 分子式: C17H23ClN2OS
• 平均质量: 338.89532
• 单一同位素质量: 338.12196205
• SMILES: N1(C(=O)CC(C1)NC1CCSCC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC1CCSCC1
• InChI: InChI=1S/C17H23ClN2OS/c18-14-3-1-2-13(10-14)4-7-20-12-16(11-17(20)21)19-15-5-8-22-9-6-15/h1-3,10,15-16,19H,4-9,11-12H2
• InChIKey: HMRHREDNTXBXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-[(thian-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-(thian-4-ylamino)pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-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): -0.6318221
• LogD (pH = 7.4): 0.5576466
• Log P: 2.5206084
• 摩尔折射率: 93.4197 cm^3
• 极化性: 36.784252 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 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: -3.18
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5