6-{4-[2-(cyclopent-1-en-1-yl)acetyl]-6-hydroxy-1,4-diazepan-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 608235
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(C(=O)N)cncc1N1CC(CN(C(=O)CC2=CCCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cncc(n1)C(=O)N)C(=O)CC1=CCCC1
• InChI: InChI=1S/C17H23N5O3/c18-17(25)14-8-19-9-15(20-14)21-5-6-22(11-13(23)10-21)16(24)7-12-3-1-2-4-12/h3,8-9,13,23H,1-2,4-7,10-11H2,(H2,18,25)
• InChIKey: ZRWKCXLMZBHKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(cyclopent-1-en-1-yl)acetyl]-6-hydroxy-1,4-diazepan-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[2-(cyclopent-1-en-1-yl)acetyl]-6-hydroxy-1,4-diazepan-1-yl}pyrazine-2-carboxamide
• 别名: 6-[4-(cyclopent-1-en-1-ylacetyl)-6-hydroxy-1,4-diazepan-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.171904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62747383
• LogD (pH = 7.4): -0.6274719
• Log P: -0.6274725
• 摩尔折射率: 93.5028 cm^3
• 极化性: 34.81391 Å^3
• 极化表面积: 112.65 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.18
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4