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

• ChemBase编号: 407439
• 分子式: C20H38N4O4
• 平均质量: 398.54012
• 单一同位素质量: 398.28930572
• SMILES: C1(=O)N(CC2(O1)CCN(CC(O)CO)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: OCC(CN1CCC2(CC1)CN(C(=O)O2)CCCN1CCN(CC1)C(C)C)O
• InChI: InChI=1S/C20H38N4O4/c1-17(2)23-12-10-21(11-13-23)6-3-7-24-16-20(28-19(24)27)4-8-22(9-5-20)14-18(26)15-25/h17-18,25-26H,3-16H2,1-2H3
• InChIKey: RBUGVYHQOFMIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-3-[3-(4-isopropylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,3-dihydroxypropyl)-3-[3-(4-isopropylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• Log P: -0.2
• LOG S: -2.24
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 109.6114 cm^3
• 极化性: 43.119625 Å^3
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.997613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.881855
• LogD (pH = 7.4): -3.49472
• Log P: -0.8059253