1-(cyclohexylmethyl)-4-[(thian-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 594391
• 分子式: C16H28N2OS
• 平均质量: 296.47132
• 单一同位素质量: 296.19223453
• SMILES: N1(C(=O)CC(C1)NC1CCSCC1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC1CCSCC1
• InChI: InChI=1S/C16H28N2OS/c19-16-10-15(17-14-6-8-20-9-7-14)12-18(16)11-13-4-2-1-3-5-13/h13-15,17H,1-12H2
• InChIKey: CMHUIEWXIORIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[(thian-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-4-(thian-4-ylamino)pyrrolidin-2-one
• 别名: 1-(cyclohexylmethyl)-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): -1.134718
• LogD (pH = 7.4): 0.054750215
• Log P: 2.0177128
• 摩尔折射率: 84.9923 cm^3
• 极化性: 33.80818 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: 3.4
• LOG S: -2.25
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4