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

• ChemBase编号: 456594
• 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)N[C@H]1CN(S(=O)(=O)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(n(c1=O)C)C)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-5-6-12-9-19(24(4,22)23)10-14(12)17-15(20)13-8-7-11(2)18(3)16(13)21/h7-8,12,14H,5-6,9-10H2,1-4H3,(H,17,20)/t12-,14-/m0/s1
• InChIKey: RQHZDJHDBUDYKO-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 1,6-dimethyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.899127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49617276
• LogD (pH = 7.4): -0.49617237
• 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: 0.45
• LOG S: -2.18
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4