2-[4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetamide

• ChemBase编号: 388645
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(CN(CC(=O)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cccn1C1CC1)CC(=O)N
• InChI: InChI=1S/C15H22N4O3/c16-14(21)10-17-6-7-18(9-12(20)8-17)15(22)13-2-1-5-19(13)11-3-4-11/h1-2,5,11-12,20H,3-4,6-10H2,(H2,16,21)
• InChIKey: AOIHQIAQHQPPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: 2-[4-(1-cyclopropylpyrrole-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetamide
• 别名: 2-{4-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-6-hydroxy-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.467131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6949455
• LogD (pH = 7.4): -1.165239
• Log P: -1.1518106
• 摩尔折射率: 81.5934 cm^3
• 极化性: 31.160307 Å^3
• 极化表面积: 91.8 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: 4
• 质子供体: 2
• Log P: -2.34
• LOG S: -0.75
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 4