{3-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 652148
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO)Cc1oc(cc1)CC
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccncc1)Cc1ccc(o1)CC
• InChI: InChI=1S/C23H33N3O2/c1-2-21-3-4-22(28-21)17-26-14-9-23(20(16-26)18-27)7-12-25(13-8-23)15-19-5-10-24-11-6-19/h3-6,10-11,20,27H,2,7-9,12-18H2,1H3
• InChIKey: XXZOAXWRWHBQCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [3-[(5-ethyl-2-furyl)methyl]-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2233934
• LogD (pH = 7.4): -0.8288267
• Log P: 1.8541607
• 摩尔折射率: 113.1131 cm^3
• 极化性: 43.804947 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.1
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6