(3S,4S)-3-hydroxy-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase编号: 864335
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)Nc2c(OCC(=C)C)cccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)11-23-16-8-6-5-7-14(16)19-18(22)20-9-15(21)17(10-20)24-13(3)4/h5-8,13,15,17,21H,1,9-11H2,2-4H3,(H,19,22)/t15-,17-/m0/s1
• InChIKey: AELXFGWXOBANQJ-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-isopropoxy-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-isopropoxy-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.842905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.126017
• LogD (pH = 7.4): 2.1260023
• Log P: 2.1260173
• 摩尔折射率: 93.1736 cm^3
• 极化性: 35.789467 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.98
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6