N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide

• ChemBase编号: 626826
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CN2C[C@H]([C@@](C2)(C)O)C)ccc1OC
• InChI: InChI=1S/C17H26N2O4/c1-12-9-19(11-17(12,2)21)10-16(20)18-8-13-5-6-14(22-3)15(7-13)23-4/h5-7,12,21H,8-11H2,1-4H3,(H,18,20)/t12-,17+/m1/s1
• InChIKey: UADNSRNJXMKVCH-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.320114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8518561
• LogD (pH = 7.4): -0.102976784
• Log P: 0.5120169
• 摩尔折射率: 88.2441 cm^3
• 极化性: 34.57325 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: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.54
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6