N-cycloheptyl-2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]acetamide

• ChemBase编号: 653378
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C[C@H](NC(=O)C)[C@H](C1)CCC)CC(=O)NC1CCCCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C18H33N3O2/c1-3-8-15-11-21(12-17(15)19-14(2)22)13-18(23)20-16-9-6-4-5-7-10-16/h15-17H,3-13H2,1-2H3,(H,19,22)(H,20,23)/t15-,17-/m0/s1
• InChIKey: RAHGTZRUYXSKND-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]acetamide
• IUPAC传统名: N-cycloheptyl-2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]acetamide
• 别名: 2-[(3R*,4S*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]-N-cycloheptylacetamide

理论计算性质

JChem

• Acid pKa: 15.521458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17722338
• LogD (pH = 7.4): 1.3916149
• Log P: 1.667251
• 摩尔折射率: 91.9854 cm^3
• 极化性: 36.36792 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.89
• LOG S: -4.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6