N-[(3S,4R)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 346678
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C22H26N4O/c1-15-7-9-18(10-8-15)19-12-25(13-20(19)24-17(3)27)14-21-22-6-4-5-11-26(22)16(2)23-21/h4-11,19-20H,12-14H2,1-3H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: AMOQYYSBDVIGDT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.699211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4843061
• LogD (pH = 7.4): 0.89183074
• Log P: 1.6539526
• 摩尔折射率: 108.3107 cm^3
• 极化性: 41.992836 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4