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

• ChemBase编号: 321636
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29N3O3/c1-14-4-6-17(7-5-14)19-12-24(13-20(19)22-15(2)25)21(27)18-8-10-23(11-9-18)16(3)26/h4-7,18-20H,8-13H2,1-3H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: AUIJPBNHOZMDKU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-acetylpiperidin-4-yl)carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.61565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22719704
• LogD (pH = 7.4): 0.22719754
• Log P: 0.22719754
• 摩尔折射率: 103.7696 cm^3
• 极化性: 40.05021 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3