methyl 2-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]acetate

• ChemBase编号: 124764
• 分子式: C9H16N2O2
• 平均质量: 184.23554
• 单一同位素质量: 184.12117776
• SMILES: N1=C(NCC(=O)OC)CCCCC1
• Canonical SMILES: COC(=O)CNC1=NCCCCC1
• InChI: InChI=1S/C9H16N2O2/c1-13-9(12)7-11-8-5-3-2-4-6-10-8/h2-7H2,1H3,(H,10,11)
• InChIKey: SAVRHDGMVUAWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]acetate
• IUPAC传统名: methyl 2-(4,5,6,7-tetrahydro-3H-azepin-2-ylamino)acetate
• 别名: methyl 2-((3,4,5,6-tetrahydro-2H-azepin-7-yl)amino)acetate

登记号

• PubChem SID: 162219117
• PubChem CID: 45588755

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1237686
• LogD (pH = 7.4): -1.6584074
• Log P: 0.280843
• 摩尔折射率: 49.2674 cm^3
• 极化性: 19.229979 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true