N-[(3S,4R)-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 584159
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H30N2O2S/c1-5-6-18-10-22(11-19(18)21-16(4)23)20(24)13-25-12-17-8-14(2)7-15(3)9-17/h7-9,18-19H,5-6,10-13H2,1-4H3,(H,21,23)/t18-,19-/m1/s1
• InChIKey: RSXXZIHKYLJORZ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[(3,5-dimethylbenzyl)thio]acetyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.747856
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.016702
• LogD (pH = 7.4): 3.016702
• Log P: 3.016702
• 摩尔折射率: 105.0623 cm^3
• 极化性: 40.70642 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7