2-[2-(4-ethylpiperazin-1-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 626481
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CN2CCN(CC2)CC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CN1CCN(CC1)CC
• InChI: InChI=1S/C18H32N4O3/c1-2-19-8-10-20(11-9-19)14-16(24)22-7-5-18(15-22)4-3-6-21(12-13-23)17(18)25/h23H,2-15H2,1H3
• InChIKey: QRZSTTGKUQZRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-ethylpiperazin-1-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4-ethylpiperazin-1-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-ethyl-1-piperazinyl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.598464
• LogD (pH = 7.4): -1.8479272
• Log P: -1.2257031
• 摩尔折射率: 97.3922 cm^3
• 极化性: 37.8075 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.52
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5