N-[(3S,4R)-4-propyl-1-(2,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 492717
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)c2c(cc(c(c2)OC)OC)OC)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C19H28N2O5/c1-6-7-13-10-21(11-15(13)20-12(2)22)19(23)14-8-17(25-4)18(26-5)9-16(14)24-3/h8-9,13,15H,6-7,10-11H2,1-5H3,(H,20,22)/t13-,15-/m1/s1
• InChIKey: ZFEOSELNYUJICM-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-(2,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-(2,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-propyl-1-(2,4,5-trimethoxybenzoyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.0271845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1367499
• LogD (pH = 7.4): 1.13675
• Log P: 1.13675
• 摩尔折射率: 97.898 cm^3
• 极化性: 37.813934 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.59
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7