3-{[1-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile

• ChemBase编号: 641565
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: N1(CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO)Cc1cc(C#N)ccc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccncc1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C24H30N4O/c25-15-21-2-1-3-22(14-21)17-28-13-8-24(23(18-28)19-29)6-11-27(12-7-24)16-20-4-9-26-10-5-20/h1-5,9-10,14,23,29H,6-8,11-13,16-19H2
• InChIKey: LYRKWIXKNPCYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[1-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• 别名: 3-{[1-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undec-3-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0978174
• LogD (pH = 7.4): -0.67256635
• Log P: 1.9279264
• 摩尔折射率: 116.7701 cm^3
• 极化性: 45.17818 Å^3
• 极化表面积: 63.39 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: 1
• Log P: 0.93
• LOG S: -0.8
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5