(1S)-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]

• ChemBase编号: 189061
• 分子式: C17H25N
• 平均质量: 243.3871
• 单一同位素质量: 243.19869981
• SMILES: c12NC3(CC(c1cccc2C)C)CCCCCC3
• Canonical SMILES: CC1CC2(CCCCCC2)Nc2c1cccc2C
• InChI: InChI=1S/C17H25N/c1-13-8-7-9-15-14(2)12-17(18-16(13)15)10-5-3-4-6-11-17/h7-9,14,18H,3-6,10-12H2,1-2H3
• InChIKey: BWOUCGMRKDIKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]
• IUPAC传统名: (1S)-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]

登记号

• PubChem SID: 164244971
• PubChem CID: 5213420

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.8187785
• LogD (pH = 7.4): 4.897428
• Log P: 4.8985295
• 摩尔折射率: 79.257 cm^3
• 极化性: 30.162928 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

• 分类: Rare Derivatives of Natural Compounds