1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 579383
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: C1(C(=O)O)CN(CC(=O)NCc2ncccc2)CCNC1
• Canonical SMILES: O=C(CN1CCNCC(C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C14H20N4O3/c19-13(17-8-12-3-1-2-4-16-12)10-18-6-5-15-7-11(9-18)14(20)21/h1-4,11,15H,5-10H2,(H,17,19)(H,20,21)
• InChIKey: SJDRIJABHJJKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-{2-oxo-2-[(pyridin-2-ylmethyl)amino]ethyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4959657
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.1476455
• LogD (pH = 7.4): -3.684501
• Log P: -3.6833422
• 摩尔折射率: 76.3214 cm^3
• 极化性: 30.080442 Å^3
• 极化表面积: 94.56 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: 6
• 质子供体: 3
• Log P: -0.7
• LOG S: -0.74
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5