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

• ChemBase编号: 321338
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(C1)Cc1ncccc1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)Cc1ccccn1
• InChI: InChI=1S/C16H26N4O3S/c1-3-6-13-10-20(11-14-7-4-5-8-17-14)12-15(13)19-16(21)9-18-24(2,22)23/h4-5,7-8,13,15,18H,3,6,9-12H2,1-2H3,(H,19,21)/t13-,15-/m0/s1
• InChIKey: UVSWCEYMPMIBSG-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.150085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3419852
• LogD (pH = 7.4): -0.77191573
• Log P: -0.49327683
• 摩尔折射率: 91.9047 cm^3
• 极化性: 37.030994 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: -0.33
• LOG S: -1.51
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7