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

• ChemBase编号: 644385
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C1(=O)N(CC2(O1)CCN(c1ccncc1)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1ccncc1)C
• InChI: InChI=1S/C22H35N5O2/c1-19(2)25-16-14-24(15-17-25)10-3-11-27-18-22(29-21(27)28)6-12-26(13-7-22)20-4-8-23-9-5-20/h4-5,8-9,19H,3,6-7,10-18H2,1-2H3
• InChIKey: AZYUYSWRSYDZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-8-(pyridin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-(pyridin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-pyridin-4-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): -2.9183624
• LogD (pH = 7.4): -1.1201699
• Log P: 1.1879594
• 摩尔折射率: 115.6982 cm^3
• 极化性: 44.640285 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.38
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6