2-methanesulfonamido-N-[(3R,4S)-4-propyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 550955
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(C1)Cc1cncnc1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)Cc1cncnc1
• InChI: InChI=1S/C15H25N5O3S/c1-3-4-13-9-20(8-12-5-16-11-17-6-12)10-14(13)19-15(21)7-18-24(2,22)23/h5-6,11,13-14,18H,3-4,7-10H2,1-2H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: JKAMSICWGIUSTE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[(3R,4S)-4-propyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-[(3R,4S)-4-propyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N~2~-(methylsulfonyl)-N~1~-[(3R*,4S*)-4-propyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 10.150649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.375868
• LogD (pH = 7.4): -1.6991289
• Log P: -1.2805866
• 摩尔折射率: 91.2481 cm^3
• 极化性: 36.170444 Å^3
• 极化表面积: 104.29 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: 6
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.92
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7