1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 758205
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: c1(sc(nn1)C)N1CC(CN(C(=O)C2(CC2)CO)CC1)C(=O)O
• Canonical SMILES: OCC1(CC1)C(=O)N1CCN(CC(C1)C(=O)O)c1nnc(s1)C
• InChI: InChI=1S/C14H20N4O4S/c1-9-15-16-13(23-9)18-5-4-17(6-10(7-18)11(20)21)12(22)14(8-19)2-3-14/h10,19H,2-8H2,1H3,(H,20,21)
• InChIKey: QYDMFIKBADNUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2868886
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7776678
• LogD (pH = 7.4): -3.5131066
• Log P: -0.53998303
• 摩尔折射率: 84.5689 cm^3
• 极化性: 31.50469 Å^3
• 极化表面积: 106.86 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: 6
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.54
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 4