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

• ChemBase编号: 456730
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)O)CC1CC1
• Canonical SMILES: OC(=O)CCN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C15H26N2O3/c1-11(2)13-10-16(8-6-15(19)20)7-5-14(18)17(13)9-12-3-4-12/h11-13H,3-10H2,1-2H3,(H,19,20)
• InChIKey: GCVPVFULPNBPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6037369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.557084
• LogD (pH = 7.4): -1.5640786
• Log P: -1.5542985
• 摩尔折射率: 76.5591 cm^3
• 极化性: 30.165668 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6