8-(cyclopentylmethyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 456472
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C1(=O)N(CC2(O1)CCN(CC1CCCC1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)CC1CCCC1
• InChI: InChI=1S/C21H38N4O2/c1-2-22-11-13-23(14-12-22)15-16-25-18-21(27-20(25)26)7-9-24(10-8-21)17-19-5-3-4-6-19/h19H,2-18H2,1H3
• InChIKey: MABZOGKGPXMUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopentylmethyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(cyclopentylmethyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(cyclopentylmethyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-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): -4.582615
• LogD (pH = 7.4): -1.6796514
• Log P: 1.7076916
• 摩尔折射率: 109.2164 cm^3
• 极化性: 42.972065 Å^3
• 极化表面积: 39.26 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: 2.6
• LOG S: -3.17
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6