8-(5-ethenylpyridin-2-yl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 346542
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: C1(=O)N(CC2(O1)CCN(c1ncc(C=C)cc1)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: C=Cc1ccc(nc1)N1CCC2(CC1)OC(=O)N(C2)CCCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C24H37N5O2/c1-4-21-6-7-22(25-18-21)28-12-8-24(9-13-28)19-29(23(30)31-24)11-5-10-26-14-16-27(17-15-26)20(2)3/h4,6-7,18,20H,1,5,8-17,19H2,2-3H3
• InChIKey: RJJRMDYAPNOCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethenylpyridin-2-yl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-ethenylpyridin-2-yl)-3-[3-(4-isopropylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-(5-vinylpyridin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2706965
• LogD (pH = 7.4): 1.0293537
• Log P: 2.519119
• 摩尔折射率: 125.698 cm^3
• 极化性: 48.158237 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.59
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7