2-(1,1-dioxo-1λ6-thian-4-yl)-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]acetamide

• ChemBase编号: 574736
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S1(=O)(=O)CCC(CC(=O)N[C@@H]2[C@H](CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H26N2O3S/c1-20-12-16(15-5-3-2-4-6-15)17(13-20)19-18(21)11-14-7-9-24(22,23)10-8-14/h2-6,14,16-17H,7-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: INHSWFOFTDRVCI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]acetamide
• 别名: 2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-[(3R*,4S*)-1-methyl-4-phenyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.420385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0567276
• LogD (pH = 7.4): 0.16452931
• Log P: 0.2618262
• 摩尔折射率: 95.14 cm^3
• 极化性: 37.881237 Å^3
• 极化表面积: 66.48 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: 0.58
• LOG S: -2.25
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4