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

• ChemBase编号: 346133
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)C2(c3ccccc3)CCCCC2)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H25NO4S/c1-23-16-13-24(21,22)12-15(16)19-17(20)18(10-6-3-7-11-18)14-8-4-2-5-9-14/h2,4-5,8-9,15-16H,3,6-7,10-13H2,1H3,(H,19,20)/t15-,16-/m1/s1
• InChIKey: UAMBDIFNVXYCNU-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7296233
• LogD (pH = 7.4): 1.7296231
• Log P: 1.7296237
• 摩尔折射率: 91.1465 cm^3
• 极化性: 37.060253 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: 1.56
• LOG S: -3.1
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4