(3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-(2,4,6-trimethylpyridin-3-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 772046
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)Nc2c(nc(cc2C)C)C)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-11-8-12(2)18-13(3)16(11)19-17(23)21-9-14(15(22)10-21)20-4-6-24-7-5-20/h8,14-15,22H,4-7,9-10H2,1-3H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: PJROXUXRXZUSTE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-(2,4,6-trimethylpyridin-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-(2,4,6-trimethylpyridin-3-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-morpholin-4-yl-N-(2,4,6-trimethylpyridin-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.670389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9209292
• LogD (pH = 7.4): -0.1592249
• Log P: -0.058696665
• 摩尔折射率: 92.2157 cm^3
• 极化性: 35.04226 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.62
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2