3-{[7-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol

• ChemBase编号: 440825
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(CC(C2(CC1)CCN(Cc1cc(O)ccc1)CC2)CO)Cc1cnccc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cccc(c1)O)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c27-18-21-17-26(16-20-4-2-9-24-14-20)12-8-23(21)6-10-25(11-7-23)15-19-3-1-5-22(28)13-19/h1-5,9,13-14,21,27-28H,6-8,10-12,15-18H2
• InChIKey: AXAQYMQFULSKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol
• IUPAC传统名: 3-{[7-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol
• 别名: 3-{[7-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undec-3-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.603031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.126305
• LogD (pH = 7.4): -0.75468814
• Log P: 1.2503783
• 摩尔折射率: 113.0294 cm^3
• 极化性: 43.945553 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: 0.26
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5