8-(2,3-dihydroxypropyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 314198
• 分子式: C17H33N3O4
• 平均质量: 343.46162
• 单一同位素质量: 343.24710655
• SMILES: C1(=O)N(CC2(O1)CCN(CC(O)CO)CC2)CCN(CC(C)C)C
• Canonical SMILES: OCC(CN1CCC2(CC1)CN(C(=O)O2)CCN(CC(C)C)C)O
• InChI: InChI=1S/C17H33N3O4/c1-14(2)10-18(3)8-9-20-13-17(24-16(20)23)4-6-19(7-5-17)11-15(22)12-21/h14-15,21-22H,4-13H2,1-3H3
• InChIKey: LFEJZBAWSLJLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydroxypropyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,3-dihydroxypropyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,3-dihydroxypropyl)-3-{2-[isobutyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.997617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.499448
• LogD (pH = 7.4): -3.303069
• Log P: -0.24208441
• 摩尔折射率: 93.2727 cm^3
• 极化性: 36.802727 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.36
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 8