1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 532879
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)CN1CCC(CC1)c1ccccc1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CN1CCC(CC1)c1ccccc1)O
• InChI: InChI=1S/C23H34N2O3/c1-2-28-21-16-20(26)23(21)10-14-25(15-11-23)22(27)17-24-12-8-19(9-13-24)18-6-4-3-5-7-18/h3-7,19-21,26H,2,8-17H2,1H3/t20-,21+/m1/s1
• InChIKey: PHQWRKXKUNCDSY-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: (1R*,3S*)-3-ethoxy-7-[(4-phenylpiperidin-1-yl)acetyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.68176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91637474
• LogD (pH = 7.4): 0.83532405
• Log P: 1.463545
• 摩尔折射率: 110.9256 cm^3
• 极化性: 43.417427 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.03
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5