4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 325952
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C1(C(=O)N2CCN(c3c(C)cccc3)CCC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H28N4O2/c1-18-6-2-3-8-21(18)25-10-5-11-26(13-12-25)23(29)20-14-22(28)27(17-20)16-19-7-4-9-24-15-19/h2-4,6-9,15,20H,5,10-14,16-17H2,1H3
• InChIKey: OFILHEGRFBKXOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2823466
• LogD (pH = 7.4): 1.4786876
• Log P: 1.4815499
• 摩尔折射率: 113.767 cm^3
• 极化性: 43.141937 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.85
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4