N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 377815
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cc(=O)c(c[nH]1)OC)C(C)C)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O5S/c1-9(2)10-7-18(24(4,21)22)8-12(10)17-15(20)11-5-13(19)14(23-3)6-16-11/h5-6,9-10,12H,7-8H2,1-4H3,(H,16,19)(H,17,20)/t10-,12+/m1/s1
• InChIKey: CXFFFHVEDSZQCZ-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-5-methoxy-4-oxo-1,4-dihydro-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.2822895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.91626334
• LogD (pH = 7.4): -0.92158103
• Log P: -0.9161945
• 摩尔折射率: 90.3831 cm^3
• 极化性: 34.95921 Å^3
• 极化表面积: 104.81 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: 2
• Log P: -1.08
• LOG S: -2.19
• 极化表面积: 108.57 Å^2
• 可自由旋转的化学键: 4