3-hydroxy-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 647461
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: C(=O)(c1ncccc1O)N[C@@H]1[C@H](CN(C1)CCS(=O)(=O)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ncccc1O)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-11(2)12-9-19(7-8-24(3,22)23)10-13(12)18-16(21)15-14(20)5-4-6-17-15/h4-6,11-13,20H,7-10H2,1-3H3,(H,18,21)/t12-,13+/m1/s1
• InChIKey: OJLHNXZZSCKIDA-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6005216
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7385385
• LogD (pH = 7.4): 0.123335555
• Log P: 0.15888715
• 摩尔折射率: 91.7042 cm^3
• 极化性: 36.318485 Å^3
• 极化表面积: 99.6 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.85
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6