2-hydroxy-1-[1-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 407000
• 分子式: C17H30N2O4
• 平均质量: 326.4311
• 单一同位素质量: 326.22055745
• SMILES: N1(C(=O)CO)CC(C2(CC1)CCN(CC2)C1CCOCC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCOCC1)C(=O)CO
• InChI: InChI=1S/C17H30N2O4/c20-12-14-11-19(16(22)13-21)8-5-17(14)3-6-18(7-4-17)15-1-9-23-10-2-15/h14-15,20-21H,1-13H2
• InChIKey: OMVZMCAWUWXDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[1-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[1-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: 2-[1-(hydroxymethyl)-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-3-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.625599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.001989
• LogD (pH = 7.4): -3.420521
• Log P: -1.7886112
• 摩尔折射率: 88.4291 cm^3
• 极化性: 34.554142 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.08
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 3