2-cyclopentylazepane hydrochloride

• ChemBase编号: 165243
• 分子式: C11H22ClN
• 平均质量: 203.75208
• 单一同位素质量: 203.14407739
• SMILES: Cl.C1CCCNC(C1)C1CCCC1
• Canonical SMILES: C1CCNC(CC1)C1CCCC1.Cl
• InChI: InChI=1S/C11H21N.ClH/c1-2-8-11(12-9-5-1)10-6-3-4-7-10;/h10-12H,1-9H2;1H
• InChIKey: IXWXMDLDUOYGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentylazepane hydrochloride
• IUPAC传统名: 2-cyclopentylazepane hydrochloride
• 别名: 2-Cyclopentylhexahydro-1H-azepine Hydrochloride

登记号

• CAS号: 1177362-74-1
• PubChem SID: 162259376
• PubChem CID: 17389627

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.40824783
• LogD (pH = 7.4): -0.26130515
• Log P: 2.831538
• 摩尔折射率: 52.2506 cm^3
• 极化性: 21.091114 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C988540

A 2-cycloalkyl substituted hexahydro azepine derivative.