N-[(3S,4R)-4-(4-methoxyphenyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 387908
• 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)CCn1c(ncc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C20H26N4O3/c1-14-21-9-11-23(14)10-8-20(26)24-12-18(19(13-24)22-15(2)25)16-4-6-17(27-3)7-5-16/h4-7,9,11,18-19H,8,10,12-13H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: VZBYXPJSSSQWLA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.425619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0300269
• LogD (pH = 7.4): -0.26127127
• Log P: -0.017556923
• 摩尔折射率: 101.6846 cm^3
• 极化性: 39.293846 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6