3-[(3-carbamoylphenyl)methyl]-N-ethylpyrrolidine-1-carboxamide

• ChemBase编号: 836516
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)NCC)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCNC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C15H21N3O2/c1-2-17-15(20)18-7-6-12(10-18)8-11-4-3-5-13(9-11)14(16)19/h3-5,9,12H,2,6-8,10H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: IEGMNTPLEVNJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-carbamoylphenyl)methyl]-N-ethylpyrrolidine-1-carboxamide
• IUPAC传统名: 3-[(3-carbamoylphenyl)methyl]-N-ethylpyrrolidine-1-carboxamide
• 别名: 3-[3-(aminocarbonyl)benzyl]-N-ethyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.400579
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.86378473
• LogD (pH = 7.4): 0.8637855
• Log P: 0.8637855
• 摩尔折射率: 78.3683 cm^3
• 极化性: 29.51333 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.34
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4