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

• ChemBase编号: 731705
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)COc1c3c(ncn1)cccc3)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)COc1ncnc2c1cccc2)O
• InChI: InChI=1S/C20H25N3O5/c24-9-10-27-17-11-16(25)20(17)5-7-23(8-6-20)18(26)12-28-19-14-3-1-2-4-15(14)21-13-22-19/h1-4,13,16-17,24-25H,5-12H2/t16-,17+/m1/s1
• InChIKey: MYEHIXFDOCLZGS-SJORKVTESA-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]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[(quinazolin-4-yloxy)acetyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.542378
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.18324424
• LogD (pH = 7.4): -0.1828796
• Log P: -0.1828749
• 摩尔折射率: 101.2728 cm^3
• 极化性: 40.537003 Å^3
• 极化表面积: 105.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.31
• 极化表面积: 105.01 Å^2
• 可自由旋转的化学键: 6