N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 650274
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: c1(c(cc(cc1OC)CC(=O)NCC1(CCNC1)O)OC)OC
• Canonical SMILES: COc1cc(CC(=O)NCC2(O)CNCC2)cc(c1OC)OC
• InChI: InChI=1S/C16H24N2O5/c1-21-12-6-11(7-13(22-2)15(12)23-3)8-14(19)18-10-16(20)4-5-17-9-16/h6-7,17,20H,4-5,8-10H2,1-3H3,(H,18,19)
• InChIKey: SCGXWBDMKMBYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.97366
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8611524
• LogD (pH = 7.4): -3.4542062
• Log P: -0.6278211
• 摩尔折射率: 84.947 cm^3
• 极化性: 33.442314 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.0
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 7