8-(2-hydroxypropanoyl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 457621
• 分子式: C19H34N4O4
• 平均质量: 382.49766
• 单一同位素质量: 382.25800559
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(O)C)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C(O)C)C
• InChI: InChI=1S/C19H34N4O4/c1-15(2)21-11-8-20(9-12-21)10-13-23-14-19(27-18(23)26)4-6-22(7-5-19)17(25)16(3)24/h15-16,24H,4-14H2,1-3H3
• InChIKey: AKDBYWRAFFYCRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6278203
• LogD (pH = 7.4): -1.9382248
• Log P: -0.5670375
• 摩尔折射率: 102.9585 cm^3
• 极化性: 40.36037 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: -0.12
• LOG S: -3.2
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5