N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(pyridin-4-yl)propanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 346105
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCc1ccncc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-15-3-6-18(7-4-15)19-13-24(14-20(19)23-16(2)25)21(26)8-5-17-9-11-22-12-10-17/h3-4,6-7,9-12,19-20H,5,8,13-14H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: BWEGFJPLYSWSSC-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4583477
• LogD (pH = 7.4): 1.5731725
• Log P: 1.5749135
• 摩尔折射率: 100.9381 cm^3
• 极化性: 39.04649 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.17
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5