2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethan-1-amine

• ChemBase编号: 186602
• 分子式: C17H27NO
• 平均质量: 261.40238
• 单一同位素质量: 261.20926449
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCN
• Canonical SMILES: NCC[C@]1(CCOC(C1)(C)CC)c1ccc(cc1)C
• InChI: InChI=1S/C17H27NO/c1-4-16(3)13-17(9-11-18,10-12-19-16)15-7-5-14(2)6-8-15/h5-8H,4,9-13,18H2,1-3H3/t16?,17-/m1/s1
• InChIKey: LSXKXJPDFZUXNV-ZYMOGRSISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethan-1-amine
• IUPAC传统名: 2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine

登记号

• PubChem SID: 164242512
• PubChem CID: 16396617

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.31040406
• LogD (pH = 7.4): 0.8441704
• Log P: 3.3298895
• 摩尔折射率: 81.0826 cm^3
• 极化性: 31.956045 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds