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

• ChemBase编号: 534157
• 分子式: C18H34N4O3
• 平均质量: 354.48756
• 单一同位素质量: 354.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C(CO)C)CCN1CCN(CC1)CC
• Canonical SMILES: OCC(N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)CC)C
• InChI: InChI=1S/C18H34N4O3/c1-3-19-8-10-20(11-9-19)12-13-22-15-18(25-17(22)24)4-6-21(7-5-18)16(2)14-23/h16,23H,3-15H2,1-2H3
• InChIKey: IRRZUVCKAMMAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(1-hydroxypropan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(1-hydroxypropan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxy-1-methylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.121557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.078106
• LogD (pH = 7.4): -2.6003926
• Log P: -0.23555009
• 摩尔折射率: 98.7835 cm^3
• 极化性: 38.80587 Å^3
• 极化表面积: 59.49 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: 0.66
• LOG S: -1.34
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 6