2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 498771
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)NCc1ccccc1C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)17-10-22(11-18(17)21-15(4)23)12-19(24)20-9-16-8-6-5-7-14(16)3/h5-8,13,17-18H,9-12H2,1-4H3,(H,20,24)(H,21,23)/t17-,18+/m0/s1
• InChIKey: VFMJQHZAWVOOLN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-isopropylpyrrolidin-1-yl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.376564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48965272
• LogD (pH = 7.4): 1.1485349
• Log P: 1.5037568
• 摩尔折射率: 95.9716 cm^3
• 极化性: 37.402645 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.38
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6