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

• ChemBase编号: 557373
• 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)CO)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: OCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H34N4O4/c1-16(2)21-12-10-20(11-13-21)6-3-7-23-15-19(27-18(23)26)4-8-22(9-5-19)17(25)14-24/h16,24H,3-15H2,1-2H3
• InChIKey: XXEVMZBFDALTTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.199121
• LogD (pH = 7.4): -2.5435586
• Log P: -1.075842
• 摩尔折射率: 103.33 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.08
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 6