N-[(3S,4R)-1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 481716
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)C1)C(C)C)C
• Canonical SMILES: O=c1[nH][nH]c(=O)c(c1)CC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H22N4O5S/c1-8(2)10-6-18(7-11(10)17-24(3,22)23)13(20)5-9-4-12(19)15-16-14(9)21/h4,8,10-11,17H,5-7H2,1-3H3,(H,15,19)(H,16,21)/t10-,11+/m0/s1
• InChIKey: UAUZEAIQWLODDU-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]-4-isopropylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.830327
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.377677
• LogD (pH = 7.4): -2.3790855
• Log P: -2.3776588
• 摩尔折射率: 86.0177 cm^3
• 极化性: 33.944077 Å^3
• 极化表面积: 124.68 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: 5
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.73
• 极化表面积: 132.2 Å^2
• 可自由旋转的化学键: 4