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

• ChemBase编号: 683212
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(O)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C(O)C
• InChI: InChI=1S/C18H32N4O4/c1-3-19-8-10-20(11-9-19)12-13-22-14-18(26-17(22)25)4-6-21(7-5-18)16(24)15(2)23/h15,23H,3-14H2,1-2H3
• InChIKey: DZYYLIMLHDNLRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.852527
• LogD (pH = 7.4): -2.0996716
• Log P: -0.9836126
• 摩尔折射率: 98.5397 cm^3
• 极化性: 38.52664 Å^3
• 极化表面积: 76.56 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.8
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5