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

• ChemBase编号: 616942
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C20H28N4O2/c1-4-10-24-11-9-21-20(24)14-23-12-18(19(13-23)22-15(2)25)16-5-7-17(26-3)8-6-16/h5-9,11,18-19H,4,10,12-14H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: UAOACPNGZXCAAC-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.554393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.052052207
• LogD (pH = 7.4): 1.2410777
• Log P: 1.3978664
• 摩尔折射率: 101.9866 cm^3
• 极化性: 39.590492 Å^3
• 极化表面积: 59.39 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: 2.15
• LOG S: -3.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7