(1R,3S)-3-(2-hydroxyethoxy)-7-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 329922
• 分子式: C23H35NO3
• 平均质量: 373.5289
• 单一同位素质量: 373.26169399
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C/C(=C\CC(C)C)/c1ccccc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C/C(=C\CC(C)C)/c1ccccc1)O
• InChI: InChI=1S/C23H35NO3/c1-18(2)8-9-20(19-6-4-3-5-7-19)17-24-12-10-23(11-13-24)21(26)16-22(23)27-15-14-25/h3-7,9,18,21-22,25-26H,8,10-17H2,1-2H3/b20-9+/t21-,22+/m1/s1
• InChIKey: GACOWWDGBUSNIR-LQQAJAEASA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-hydroxyethoxy)-7-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-(2-hydroxyethoxy)-7-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16045253
• LogD (pH = 7.4): 1.5559766
• Log P: 2.8369927
• 摩尔折射率: 110.9473 cm^3
• 极化性: 43.474464 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.71
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8