1-cyclopentyl-5-oxo-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 414511
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc(OC(C)C)ccc1)C1CCCC1
• Canonical SMILES: CC(Oc1cccc(c1)CCNC(=O)C1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)26-19-9-5-6-16(12-19)10-11-22-21(25)17-13-20(24)23(14-17)18-7-3-4-8-18/h5-6,9,12,15,17-18H,3-4,7-8,10-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: PJPHOXVVSZHZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(3-isopropoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(3-isopropoxyphenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.725819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4229999
• LogD (pH = 7.4): 2.423
• Log P: 2.423
• 摩尔折射率: 101.3708 cm^3
• 极化性: 39.58591 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7