N-[(3R,4S)-4-cyclopropyl-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 617478
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CCc2n[nH]c(=O)cc2)C1)C1CC1)C
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C15H22N4O4S/c1-24(22,23)18-13-9-19(8-12(13)10-2-3-10)15(21)7-5-11-4-6-14(20)17-16-11/h4,6,10,12-13,18H,2-3,5,7-9H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: SYXNTZDMCCFHND-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.146418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6193453
• LogD (pH = 7.4): -1.620026
• Log P: -1.6193365
• 摩尔折射率: 88.2713 cm^3
• 极化性: 34.510532 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.1
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 5