1-(1-cyclobutylethyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 584170
• 分子式: C15H26N2O
• 平均质量: 250.37974
• 单一同位素质量: 250.20451346
• SMILES: N1(C(=O)CCN(C(C2CCC2)C)CC1)CC1CC1
• Canonical SMILES: CC(N1CCN(C(=O)CC1)CC1CC1)C1CCC1
• InChI: InChI=1S/C15H26N2O/c1-12(14-3-2-4-14)16-8-7-15(18)17(10-9-16)11-13-5-6-13/h12-14H,2-11H2,1H3
• InChIKey: HXDFNOSCIZQYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutylethyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-cyclobutylethyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• 别名: 1-(1-cyclobutylethyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3667432
• LogD (pH = 7.4): 0.25881258
• Log P: 1.7963483
• 摩尔折射率: 73.3225 cm^3
• 极化性: 28.905312 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -0.86
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4