1-(cyclopropylmethyl)-4-(3-hydroxy-1,2-oxazole-5-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 513791
• 分子式: C14H19N3O5
• 平均质量: 309.31776
• 单一同位素质量: 309.13247072
• SMILES: c1(C(=O)N2CC(C(=O)O)CN(CC3CC3)CC2)cc(no1)O
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1onc(c1)O)CC1CC1
• InChI: InChI=1S/C14H19N3O5/c18-12-5-11(22-15-12)13(19)17-4-3-16(6-9-1-2-9)7-10(8-17)14(20)21/h5,9-10H,1-4,6-8H2,(H,15,18)(H,20,21)
• InChIKey: YFQIHCUGTVQYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(3-hydroxy-1,2-oxazole-5-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(3-hydroxy-1,2-oxazole-5-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-4-[(3-hydroxyisoxazol-5-yl)carbonyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2007415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8346076
• LogD (pH = 7.4): -4.2364554
• Log P: -2.559974
• 摩尔折射率: 77.3767 cm^3
• 极化性: 28.94576 Å^3
• 极化表面积: 107.11 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: 7
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.02
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4