2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 328110
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CC(=O)NCc1ncccc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C16H26N4O3S/c1-3-6-13-10-20(11-15(13)19-24(2,22)23)12-16(21)18-9-14-7-4-5-8-17-14/h4-5,7-8,13,15,19H,3,6,9-12H2,1-2H3,(H,18,21)/t13-,15-/m1/s1
• InChIKey: NBEJTQXHEVKCRE-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-{(3S*,4R*)-3-[(methylsulfonyl)amino]-4-propyl-1-pyrrolidinyl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.582313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.649215
• LogD (pH = 7.4): -0.55985564
• Log P: -0.49327683
• 摩尔折射率: 91.9047 cm^3
• 极化性: 37.030975 Å^3
• 极化表面积: 91.4 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: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -0.82
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7