(1R,3S)-3-(2-hydroxyethoxy)-7-[(3E)-4-methylhex-3-en-1-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 538923
• 分子式: C17H31NO3
• 平均质量: 297.43294
• 单一同位素质量: 297.23039386
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(CC2)CC/C=C(/CC)\C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)CC/C=C(/CC)\C)O
• InChI: InChI=1S/C17H31NO3/c1-3-14(2)5-4-8-18-9-6-17(7-10-18)15(20)13-16(17)21-12-11-19/h5,15-16,19-20H,3-4,6-13H2,1-2H3/b14-5+/t15-,16+/m1/s1
• InChIKey: NSFVPVJQTOFRFB-HFWZVKQJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-hydroxyethoxy)-7-[(3E)-4-methylhex-3-en-1-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-(2-hydroxyethoxy)-7-[(3E)-4-methylhex-3-en-1-yl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[(3E)-4-methyl-3-hexen-1-yl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2445707
• LogD (pH = 7.4): -0.9060405
• Log P: 1.1215289
• 摩尔折射率: 86.4577 cm^3
• 极化性: 33.797577 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.54
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7