2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide

• ChemBase编号: 834741
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1([C@@H](C[C@H](C1)NC(=O)CSCc1cc(cc(c1)C)C)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H26N2O2S/c1-12-4-13(2)6-14(5-12)10-22-11-17(21)18-15-7-16(9-20)19(3)8-15/h4-6,15-16,20H,7-11H2,1-3H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: QFWANSTVZVPWPP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide
• 别名: 2-[(3,5-dimethylbenzyl)thio]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.014019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33795768
• LogD (pH = 7.4): 1.3509525
• Log P: 1.7910117
• 摩尔折射率: 93.1352 cm^3
• 极化性: 36.11907 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.57
• LOG S: -3.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6