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

• ChemBase编号: 664287
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O/c1-4-10-24-11-9-21-20(24)14-23-12-18(19(13-23)22-16(3)25)17-7-5-15(2)6-8-17/h5-9,11,18-19H,4,10,12-14H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: XXSQYJKSVXNGTP-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.804029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4686093
• LogD (pH = 7.4): 1.8585181
• Log P: 2.068959
• 摩尔折射率: 100.5646 cm^3
• 极化性: 38.841938 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6