N-[(3R,4S)-1-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 450988
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-5-6-12-9-19(10-14(12)17-24(4,22)23)16(21)13-8-7-11(2)18(3)15(13)20/h7-8,12,14,17H,5-6,9-10H2,1-4H3/t12-,14-/m0/s1
• InChIKey: BPAOPLUOINBRHQ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(1,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49617645
• LogD (pH = 7.4): -0.49645552
• Log P: -0.49617237
• 摩尔折射率: 93.6306 cm^3
• 极化性: 36.052 Å^3
• 极化表面积: 86.79 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: -0.05
• LOG S: -3.06
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4