9-(furan-3-ylmethyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 692335
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cocc1)CC2)CCc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C21H27N3O2/c25-20-1-6-21(17-24(20)11-4-18-2-9-22-10-3-18)7-12-23(13-8-21)15-19-5-14-26-16-19/h2-3,5,9-10,14,16H,1,4,6-8,11-13,15,17H2
• InChIKey: YHAIEWVLHHVPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(furan-3-ylmethyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(furan-3-ylmethyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-furylmethyl)-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): -1.2565596
• LogD (pH = 7.4): 0.6092848
• Log P: 1.7348933
• 摩尔折射率: 101.4869 cm^3
• 极化性: 39.257923 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.02
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5