1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 578186
• 分子式: C18H32N2O5
• 平均质量: 356.45708
• 单一同位素质量: 356.23112213
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)CCCN1CCOCC1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCCN1CCOCC1)O
• InChI: InChI=1S/C18H32N2O5/c21-10-13-25-16-14-15(22)18(16)3-6-20(7-4-18)17(23)2-1-5-19-8-11-24-12-9-19/h15-16,21-22H,1-14H2/t15-,16+/m1/s1
• InChIKey: VXFCNRPTZIARQX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[4-(4-morpholinyl)butanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2456203
• LogD (pH = 7.4): -1.7583247
• Log P: -1.5473808
• 摩尔折射率: 94.2126 cm^3
• 极化性: 37.11094 Å^3
• 极化表面积: 82.47 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: 6
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.05
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7