4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 659551
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S1(=O)(=O)CCN(C(=O)c2oc(cc2)CN2CCCC2)CC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H20N2O4S/c17-14(16-7-9-21(18,19)10-8-16)13-4-3-12(20-13)11-15-5-1-2-6-15/h3-4H,1-2,5-11H2
• InChIKey: ZVUPTEWBRXYUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7817241
• LogD (pH = 7.4): -0.79253346
• Log P: -0.7409629
• 摩尔折射率: 78.8837 cm^3
• 极化性: 30.93006 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 0
• Log P: -1.0
• LOG S: -1.93
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3