N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 364251
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)OC)O)CC1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(C1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,3)17(22)19-10-14-7-8-20(12-14)11-13-5-6-16(23-4)15(21)9-13/h5-6,9,14,21H,7-8,10-12H2,1-4H3,(H,19,22)
• InChIKey: CFNYIKUQRYFWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-{[1-(3-hydroxy-4-methoxybenzyl)pyrrolidin-3-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.863007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21307692
• LogD (pH = 7.4): 1.556568
• Log P: 2.229451
• 摩尔折射率: 91.691 cm^3
• 极化性: 35.710167 Å^3
• 极化表面积: 61.8 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: 1.01
• LOG S: -2.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6