9-[3-(5-methylfuran-2-yl)butyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 617598
• 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(CCC(c1oc(cc1)C)C)CC2)Cc1ccncc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C24H33N3O2/c1-19(22-4-3-20(2)29-22)8-14-26-15-10-24(11-16-26)9-5-23(28)27(18-24)17-21-6-12-25-13-7-21/h3-4,6-7,12-13,19H,5,8-11,14-18H2,1-2H3
• InChIKey: AKQOADDEKYRNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(5-methylfuran-2-yl)butyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(5-methylfuran-2-yl)butyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(5-methyl-2-furyl)butyl]-2-(pyridin-4-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): -0.92985296
• LogD (pH = 7.4): 0.6008046
• Log P: 2.5080898
• 摩尔折射率: 115.7407 cm^3
• 极化性: 44.632236 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: 3.15
• LOG S: -3.47
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6