N-[(3R,4S)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 520718
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)Cn2c(=O)cccc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C15H23N3O4S/c1-3-6-12-9-18(10-13(12)16-23(2,21)22)15(20)11-17-8-5-4-7-14(17)19/h4-5,7-8,12-13,16H,3,6,9-11H2,1-2H3/t12-,13-/m0/s1
• InChIKey: PKUKPCIUOLJBQZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[2-(2-oxopyridin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(2-oxo-1(2H)-pyridinyl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• 极化性: 34.221794 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.535411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8075084
• LogD (pH = 7.4): -0.8077864
• Log P: -0.80750483
• 摩尔折射率: 87.8218 cm^3

Provided by Chembridge

• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.98