(1R,3S)-3-(2-hydroxyethoxy)-7-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 460449
• 分子式: C19H31NO3S
• 平均质量: 353.51934
• 单一同位素质量: 353.20246486
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(Cc1sc(cc1)CC(C)C)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(s1)CC(C)C)O
• InChI: InChI=1S/C19H31NO3S/c1-14(2)11-15-3-4-16(24-15)13-20-7-5-19(6-8-20)17(22)12-18(19)23-10-9-21/h3-4,14,17-18,21-22H,5-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FRWMXGMGSPHILU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-hydroxyethoxy)-7-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-(2-hydroxyethoxy)-7-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[(5-isobutyl-2-thienyl)methyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6836982
• LogD (pH = 7.4): 0.93631
• Log P: 2.4864247
• 摩尔折射率: 98.2159 cm^3
• 极化性: 38.527103 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: 2.16
• LOG S: -2.61
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7