1-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]butane-1,2-dione

• ChemBase编号: 732482
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(C(CN(C(=O)C(=O)CC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCC(=O)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C16H26N2O3/c1-4-14(19)16(21)17-8-7-15(20)18(9-12-5-6-12)13(10-17)11(2)3/h11-13H,4-10H2,1-3H3
• InChIKey: GYMVFFPSHNIDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]butane-1,2-dione
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]butane-1,2-dione
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-oxobutanoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 19.325085
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6753469
• LogD (pH = 7.4): 1.6753474
• Log P: 1.6753474
• 摩尔折射率: 80.0192 cm^3
• 极化性: 31.254704 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5