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

• ChemBase编号: 121472
• 分子式: C17H26ClN
• 平均质量: 279.84804
• 单一同位素质量: 279.17537752
• SMILES: N1C2(CC(c3c(C1)cccc3)C)CCCCCC2.Cl
• Canonical SMILES: CC1CC2(CCCCCC2)NCc2c1cccc2.Cl
• InChI: InChI=1S/C17H25N.ClH/c1-14-12-17(10-6-2-3-7-11-17)18-13-15-8-4-5-9-16(14)15;/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3;1H
• InChIKey: UYCPHMQBJDUSOY-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'-cycloheptane] hydrochloride; (3S)-5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cycloheptane] hydrochloride
• IUPAC传统名: 5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cycloheptane] hydrochloride; (3S)-5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cycloheptane] hydrochloride
• 别名: 5-methyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cycloheptane] hydrochloride

登记号

• PubChem SID: 162215825
• PubChem CID: 16495476

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.2389638
• LogD (pH = 7.4): 1.691887
• Log P: 4.470679
• 摩尔折射率: 77.27 cm^3
• 极化性: 30.645138 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

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds