N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 762585
• 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@@H]2[C@H](CN(C2)CCS(=O)(=O)C)C(C)C)c[nH]c(=O)cc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccc(=O)[nH]c1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-11(2)13-9-19(6-7-24(3,22)23)10-14(13)18-16(21)12-4-5-15(20)17-8-12/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,21)/t13-,14+/m1/s1
• InChIKey: LUCNSYBKVYGPLC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.588114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7613852
• LogD (pH = 7.4): -1.4133018
• Log P: -1.2739005
• 摩尔折射率: 92.9825 cm^3
• 极化性: 36.42759 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.2
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 6