2-[4-(cyclopent-3-ene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carboxamide

• ChemBase编号: 676054
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(N2CC(CN(C(=O)C3CC=CC3)CC2)O)c(C(=O)N)cccn1
• Canonical SMILES: OC1CN(CCN(C1)c1ncccc1C(=O)N)C(=O)C1CC=CC1
• InChI: InChI=1S/C17H22N4O3/c18-15(23)14-6-3-7-19-16(14)20-8-9-21(11-13(22)10-20)17(24)12-4-1-2-5-12/h1-3,6-7,12-13,22H,4-5,8-11H2,(H2,18,23)
• InChIKey: VAPCLBDVTMFKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopent-3-ene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(cyclopent-3-ene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-(cyclopent-3-en-1-ylcarbonyl)-6-hydroxy-1,4-diazepan-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.667499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07957475
• LogD (pH = 7.4): 0.05732304
• Log P: 0.05940594
• 摩尔折射率: 91.7232 cm^3
• 极化性: 33.83471 Å^3
• 极化表面积: 99.76 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: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.4
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3