2-(methylsulfanyl)-N-[(3R,4S)-1-(oxan-4-ylmethyl)-4-phenylpyrrolidin-3-yl]acetamide

• ChemBase编号: 708190
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)c1ccccc1)CC1CCOCC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C19H28N2O2S/c1-24-14-19(22)20-18-13-21(11-15-7-9-23-10-8-15)12-17(18)16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3,(H,20,22)/t17-,18+/m1/s1
• InChIKey: XNGYPKHVMQDAMK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[(3R,4S)-1-(oxan-4-ylmethyl)-4-phenylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[(3R,4S)-1-(oxan-4-ylmethyl)-4-phenylpyrrolidin-3-yl]acetamide
• 别名: 2-(methylthio)-N-[(3R*,4S*)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.628938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4131564
• LogD (pH = 7.4): 0.15972315
• Log P: 1.8087231
• 摩尔折射率: 100.2334 cm^3
• 极化性: 39.300453 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6