N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase编号: 709880
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCc1n[nH]c(=O)cc1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C15H22N4O4S/c1-24(22,23)19-8-12(10-2-3-10)13(9-19)16-14(20)6-4-11-5-7-15(21)18-17-11/h5,7,10,12-13H,2-4,6,8-9H2,1H3,(H,16,20)(H,18,21)/t12-,13+/m1/s1
• InChIKey: FOKDJGVDXBNXJB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.502856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6193404
• LogD (pH = 7.4): -1.61964
• 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