N-[(3S,4R)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 538675
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCCn1cncc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCCn1ccnc1
• InChI: InChI=1S/C20H26N4O3/c1-15(25)22-19-13-24(20(26)4-3-10-23-11-9-21-14-23)12-18(19)16-5-7-17(27-2)8-6-16/h5-9,11,14,18-19H,3-4,10,12-13H2,1-2H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: FFRDVTBGJASDFN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[4-(imidazol-1-yl)butanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.366904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38482493
• LogD (pH = 7.4): 0.07934128
• Log P: 0.14803955
• 摩尔折射率: 101.9989 cm^3
• 极化性: 39.369946 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7