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

• ChemBase编号: 430985
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)N2CCOCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N3O4/c1-13(22)19-17-12-21(18(23)20-7-9-25-10-8-20)11-16(17)14-3-5-15(24-2)6-4-14/h3-6,16-17H,7-12H2,1-2H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: LKBQKQLEQUWNMA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.454541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26210925
• LogD (pH = 7.4): -0.26210913
• Log P: -0.26210913
• 摩尔折射率: 92.7387 cm^3
• 极化性: 35.929794 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.29
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3