1-(3-hydroxypropanoyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 461472
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: N1(C(=O)CCO)CC(C(=O)O)CN(Cc2ncccn2)CC1
• Canonical SMILES: OCCC(=O)N1CCN(CC(C1)C(=O)O)Cc1ncccn1
• InChI: InChI=1S/C14H20N4O4/c19-7-2-13(20)18-6-5-17(8-11(9-18)14(21)22)10-12-15-3-1-4-16-12/h1,3-4,11,19H,2,5-10H2,(H,21,22)
• InChIKey: QFBBVVAYLNPVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypropanoyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(3-hydroxypropanoyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(3-hydroxypropanoyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9375837
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6488178
• LogD (pH = 7.4): -4.7313657
• Log P: -3.4893255
• 摩尔折射率: 78.3395 cm^3
• 极化性: 30.194452 Å^3
• 极化表面积: 106.86 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: 7
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.84
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 5