9-[(5-propylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 321369
• 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)CCN(Cc1oc(cc1)CCC)CC2)Cc1cnccc1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c1-2-4-20-6-7-21(28-20)17-25-13-10-23(11-14-25)9-8-22(27)26(18-23)16-19-5-3-12-24-15-19/h3,5-7,12,15H,2,4,8-11,13-14,16-18H2,1H3
• InChIKey: JRRVEWCRXXYQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-propylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-propylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-propyl-2-furyl)methyl]-2-(pyridin-3-ylmethyl)-2,9-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): -0.48881662
• LogD (pH = 7.4): 1.3149978
• Log P: 2.5328856
• 摩尔折射率: 110.8841 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: 2.79
• LOG S: -3.06
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6