2-(adamantan-1-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methylacetamide

• ChemBase编号: 791776
• 分子式: C17H27NO4S
• 平均质量: 341.46558
• 单一同位素质量: 341.16607935
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)CC23CC4CC(C3)CC(C2)C4)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C17H27NO4S/c1-18(14-9-23(21,22)10-15(14)19)16(20)8-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-15,19H,2-10H2,1H3/t11?,12?,13?,14-,15-,17?/m1/s1
• InChIKey: JYCDNLQWYFSSKQ-QUDLODQRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylacetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylacetamide
• 别名: 2-(1-adamantyl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.695774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.042607054
• LogD (pH = 7.4): 0.042608798
• Log P: 0.04260904
• 摩尔折射率: 85.7876 cm^3
• 极化性: 35.18026 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3