3-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide

• ChemBase编号: 572910
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C20H33N3O3/c1-20(2,3)23-13-15(12-18(23)25)19(26)22-10-8-14(9-11-22)4-7-17(24)21-16-5-6-16/h14-16H,4-13H2,1-3H3,(H,21,24)
• InChIKey: IBFHQLYBSMJLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide
• 别名: 3-{1-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)carbonyl]-4-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.596435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3056662
• LogD (pH = 7.4): 0.3056667
• Log P: 0.3056667
• 摩尔折射率: 100.1498 cm^3
• 极化性: 39.025826 Å^3
• 极化表面积: 69.72 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: 1.57
• LOG S: -2.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6