4-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 374386
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S1(=O)(=O)CCN(C(=O)C2(Nc3ccc(cc3)C)CCCC2)CC1
• Canonical SMILES: O=C(C1(CCCC1)Nc1ccc(cc1)C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O3S/c1-14-4-6-15(7-5-14)18-17(8-2-3-9-17)16(20)19-10-12-23(21,22)13-11-19/h4-7,18H,2-3,8-13H2,1H3
• InChIKey: DEQZGEMPUZZJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: N-{1-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]cyclopentyl}-4-methylaniline

理论计算性质

JChem

• Acid pKa: 16.113533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3204193
• LogD (pH = 7.4): 1.3210361
• Log P: 1.321044
• 摩尔折射率: 91.048 cm^3
• 极化性: 35.588547 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.35
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3