3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1-phenylpyrrolidin-2-one

• ChemBase编号: 316197
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=O)C(C(=O)N2CCN(c3c(cncc3)C)CCC2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H26N4O2/c1-17-16-23-10-8-20(17)24-11-5-12-25(15-14-24)21(27)19-9-13-26(22(19)28)18-6-3-2-4-7-18/h2-4,6-8,10,16,19H,5,9,11-15H2,1H3
• InChIKey: MXXXBIONASIKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1-phenylpyrrolidin-2-one
• IUPAC传统名: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1-phenylpyrrolidin-2-one
• 别名: 3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]carbonyl}-1-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.065433
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78659636
• LogD (pH = 7.4): 0.8467938
• Log P: 1.7710621
• 摩尔折射率: 109.1378 cm^3
• 极化性: 41.28776 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.58
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3