3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(3-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 404971
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(ccc1)C)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C24H38N4O2/c1-3-25-14-16-26(17-15-25)10-5-11-28-20-24(30-23(28)29)8-12-27(13-9-24)19-22-7-4-6-21(2)18-22/h4,6-7,18H,3,5,8-17,19-20H2,1-2H3
• InChIKey: BAIFWOVNNNMUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(3-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(3-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-methylbenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6579752
• LogD (pH = 7.4): -0.22502474
• Log P: 2.3358312
• 摩尔折射率: 122.5916 cm^3
• 极化性: 47.69606 Å^3
• 极化表面积: 39.26 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: 2.68
• LOG S: -3.5
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7