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

• ChemBase编号: 433393
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(NCC(=O)N[C@H]1CN(c2ncccn2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)c1ncccn1
• InChI: InChI=1S/C14H23N5O3S/c1-3-5-11-9-19(14-15-6-4-7-16-14)10-12(11)18-13(20)8-17-23(2,21)22/h4,6-7,11-12,17H,3,5,8-10H2,1-2H3,(H,18,20)/t11-,12-/m0/s1
• InChIKey: IVMWDUJGJHIVNQ-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.149337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4373157
• LogD (pH = 7.4): -0.4358653
• Log P: -0.43515354
• 摩尔折射率: 87.08 cm^3
• 极化性: 33.973984 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.06
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6