1-{2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 359399
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cn2c(=O)cccc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-12(2)13-9-20(10-14(13)17-25(23,24)18(3)4)16(22)11-19-8-6-5-7-15(19)21/h5-8,12-14,17H,9-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: VUKQGIIDEUDQFX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(2-oxopyridin-1(2H)-yl)acetyl]pyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.650895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9737609
• LogD (pH = 7.4): -0.97397256
• Log P: -0.9737567
• 摩尔折射率: 96.3375 cm^3
• 极化性: 37.58148 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.85
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 4