N-[(3S,4R)-4-(4-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 446326
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)N2CCOCC2)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)N1CCOCC1
• InChI: InChI=1S/C18H25N3O3/c1-13-3-5-15(6-4-13)16-11-21(12-17(16)19-14(2)22)18(23)20-7-9-24-10-8-20/h3-6,16-17H,7-12H2,1-2H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: SVSJPWAQJWRBJH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(4-morpholinylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.706657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4089834
• LogD (pH = 7.4): 0.40898353
• Log P: 0.40898353
• 摩尔折射率: 91.3167 cm^3
• 极化性: 35.153137 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2