1-cyclopentyl-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 625621
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(c2ccccc2)CCOCC1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H30N2O3/c25-20-14-17(15-24(20)19-8-4-5-9-19)21(26)23-16-22(10-12-27-13-11-22)18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-16H2,(H,23,26)
• InChIKey: BLWBLETXCHQFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.7277458
• Log P: 1.7277458
• 摩尔折射率: 104.1592 cm^3
• 极化性: 40.716015 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.771484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7277455

Provided by Chembridge

• Log P: 1.85
• LOG S: -3.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1