9-[(5-propylfuran-2-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 823735
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)CCC)CC2)CCc1ccncc1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C24H33N3O2/c1-2-3-21-4-5-22(29-21)18-26-16-11-24(12-17-26)10-6-23(28)27(19-24)15-9-20-7-13-25-14-8-20/h4-5,7-8,13-14H,2-3,6,9-12,15-19H2,1H3
• InChIKey: MIXSEAMFKNQTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-propylfuran-2-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-propylfuran-2-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-propyl-2-furyl)methyl]-2-(2-pyridin-4-ylethyl)-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): -0.24417372
• LogD (pH = 7.4): 1.6029323
• Log P: 2.8215468
• 摩尔折射率: 115.6391 cm^3
• 极化性: 44.708153 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.64
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7