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

• ChemBase编号: 550760
• 分子式: C19H37N5O2
• 平均质量: 367.52938
• 单一同位素质量: 367.29472545
• SMILES: C1(=O)N(CC2(O1)CCN(CC(N)(C)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)CC(N)(C)C
• InChI: InChI=1S/C19H37N5O2/c1-4-21-9-11-22(12-10-21)13-14-24-16-19(26-17(24)25)5-7-23(8-6-19)15-18(2,3)20/h4-16,20H2,1-3H3
• InChIKey: YAPBJZDMSSTOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-2-methylpropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-amino-2-methylpropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-amino-2-methylpropyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.4529014
• LogD (pH = 7.4): -3.7178903
• Log P: -0.061855223
• 摩尔折射率: 105.0792 cm^3
• 极化性: 41.54468 Å^3
• 极化表面积: 65.28 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.38
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 6