N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 490858
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CN2C(=O)CCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H25N3O3/c1-13-5-7-15(8-6-13)16-10-22(11-17(16)20-14(2)23)19(25)12-21-9-3-4-18(21)24/h5-8,16-17H,3-4,9-12H2,1-2H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: CYRULVLEWXNVIA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.667525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1409269
• LogD (pH = 7.4): -0.14092682
• Log P: -0.14092682
• 摩尔折射率: 94.3676 cm^3
• 极化性: 36.37507 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.39
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4