N-[3-(1H-imidazol-1-yl)propyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 353272
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NCCCn2cncc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C26H30N4O2/c31-24(28-15-4-17-30-18-16-27-20-30)11-13-26(14-12-25(32)29-26)19-21-7-9-23(10-8-21)22-5-2-1-3-6-22/h1-3,5-10,16,18,20H,4,11-15,17,19H2,(H,28,31)(H,29,32)
• InChIKey: PNGSXARIHAPSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[3-(1H-imidazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.433256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9187272
• LogD (pH = 7.4): 2.382898
• Log P: 2.4515636
• 摩尔折射率: 125.3853 cm^3
• 极化性: 49.643368 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.14
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 10