2-hydroxy-N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methylpropanamide

• ChemBase编号: 714906
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(CN2CC(CNC(=O)C(O)(C)C)CC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCC(C1)CNC(=O)C(O)(C)C)O
• InChI: InChI=1S/C17H26N2O4/c1-17(2,22)16(21)18-9-12-6-7-19(10-12)11-13-8-14(20)4-5-15(13)23-3/h4-5,8,12,20,22H,6-7,9-11H2,1-3H3,(H,18,21)
• InChIKey: USCUYMJFPAJDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methylpropanamide
• IUPAC传统名: 2-hydroxy-N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methylpropanamide
• 别名: 2-hydroxy-N-{[1-(5-hydroxy-2-methoxybenzyl)pyrrolidin-3-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.838995
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6661336
• LogD (pH = 7.4): 0.08549443
• Log P: 0.62945527
• 摩尔折射率: 88.898 cm^3
• 极化性: 34.500668 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: 0.27
• LOG S: -2.51
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6