ethyl 1-[2-(4-methyl-1,4-diazepan-1-yl)acetamido]cyclobutane-1-carboxylate

• ChemBase编号: 856229
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: C1(NC(=O)CN2CCN(CCC2)C)(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C15H27N3O3/c1-3-21-14(20)15(6-4-7-15)16-13(19)12-18-9-5-8-17(2)10-11-18/h3-12H2,1-2H3,(H,16,19)
• InChIKey: DUBDIQYTXOIQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methyl-1,4-diazepan-1-yl)acetamido]cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methyl-1,4-diazepan-1-yl)acetamido]cyclobutane-1-carboxylate
• 别名: ethyl 1-{[(4-methyl-1,4-diazepan-1-yl)acetyl]amino}cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 12.433213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8594444
• LogD (pH = 7.4): -1.1218424
• Log P: 0.11093121
• 摩尔折射率: 81.1614 cm^3
• 极化性: 31.943136 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6