4-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanoyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 347870
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O3/c30-20-28-15-4-16-29(18-17-28)25(32)12-14-26(13-11-24(31)27-26)19-21-7-9-23(10-8-21)22-5-2-1-3-6-22/h1-3,5-10,20H,4,11-19H2,(H,27,31)
• InChIKey: CCZCLVVQRQBUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanoyl)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanoyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-{3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 14.471174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7936273
• LogD (pH = 7.4): 1.7936279
• Log P: 1.7936279
• 摩尔折射率: 124.1723 cm^3
• 极化性: 49.225132 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: 1.91
• LOG S: -2.38
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6