5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]

• ChemBase编号: 118929
• 分子式: C16H23N
• 平均质量: 229.36052
• 单一同位素质量: 229.18304974
• SMILES: N1C2(CC(c3c(C1)cccc3)C)CCCCC2
• Canonical SMILES: CC1CC2(CCCCC2)NCc2c1cccc2
• InChI: InChI=1S/C16H23N/c1-13-11-16(9-5-2-6-10-16)17-12-14-7-3-4-8-15(13)14/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3
• InChIKey: LRJMQASJCMVYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]
• IUPAC传统名: 5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]
• 别名: 5-methyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane]

登记号

• PubChem SID: 162107359
• PubChem CID: 3148804

理论计算性质

• LogD (pH = 7.4): 1.3048068
• Log P: 4.02611
• 摩尔折射率: 72.669 cm^3
• 极化性: 28.79814 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.7965905