8-[(5-propylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 749405
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(cc1)CCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCc1ccc(o1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c1-2-5-20-7-8-21(28-20)16-25-13-4-10-23(17-25)11-9-22(27)26(18-23)15-19-6-3-12-24-14-19/h3,6-8,12,14H,2,4-5,9-11,13,15-18H2,1H3
• InChIKey: FBBJDTLTLHHONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-propylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-propylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-propyl-2-furyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22692476
• LogD (pH = 7.4): 1.5932646
• Log P: 2.6887932
• 摩尔折射率: 110.7301 cm^3
• 极化性: 42.863895 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.17
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6