2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 519801
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C[C@H](NC(=O)C)[C@H](C1)CCC)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)CC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C19H29N3O3/c1-4-7-16-11-22(12-17(16)21-14(2)23)13-19(24)20-10-15-8-5-6-9-18(15)25-3/h5-6,8-9,16-17H,4,7,10-13H2,1-3H3,(H,20,24)(H,21,23)/t16-,17-/m0/s1
• InChIKey: BOLFHEHYRFQHTO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(3R*,4S*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.13589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74890363
• LogD (pH = 7.4): 0.7624819
• Log P: 0.99021363
• 摩尔折射率: 97.446 cm^3
• 极化性: 38.158318 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8