3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 739437
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N1CCCN(CC1)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-21-19(11-12-20(23-21)17-7-2-1-3-8-17)22(27)25-14-6-13-24(15-16-25)18-9-4-5-10-18/h1-3,7-8,11-12,18H,4-6,9-10,13-16H2,(H,23,26)
• InChIKey: XFIYUKQQVRADGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-6-phenyl-1H-pyridin-2-one
• 别名: 3-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.14501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4162678
• LogD (pH = 7.4): 0.15736921
• Log P: 1.547213
• 摩尔折射率: 108.747 cm^3
• 极化性: 41.13893 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.5
• LOG S: -4.0
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3