1-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]cyclobutane-1-carboxamide

• ChemBase编号: 400404
• 分子式: C16H20ClNO4S
• 平均质量: 357.8523
• 单一同位素质量: 357.08015681
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClNO4S/c1-22-14-10-23(20,21)9-13(14)18-15(19)16(7-2-8-16)11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,19)/t13-,14-/m1/s1
• InChIKey: DAROWLSAAOZQQS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.385358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4445308
• LogD (pH = 7.4): 1.444527
• Log P: 1.444531
• 摩尔折射率: 86.7493 cm^3
• 极化性: 35.301304 Å^3
• 极化表面积: 72.47 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4