9-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 501305
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(C(=O)NCCN1)CCN(Cc1cc(c(cc1)O)CN(C)C)CC2
• Canonical SMILES: CN(Cc1cc(ccc1O)CN1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C18H28N4O2/c1-21(2)13-15-11-14(3-4-16(15)23)12-22-9-5-18(6-10-22)17(24)19-7-8-20-18/h3-4,11,20,23H,5-10,12-13H2,1-2H3,(H,19,24)
• InChIKey: PJYOQNRCUYYKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{3-[(dimethylamino)methyl]-4-hydroxybenzyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 8.549773
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.004996
• LogD (pH = 7.4): -2.415577
• Log P: -0.8596068
• 摩尔折射率: 96.155 cm^3
• 极化性: 37.353413 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.53
• LOG S: -1.9
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 4