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

• ChemBase编号: 855160
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(O)C)CC2)CCN(C1CCCCC1)C
• Canonical SMILES: CC(C(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(C1CCCCC1)C)O
• InChI: InChI=1S/C19H33N3O4/c1-15(23)17(24)21-10-8-19(9-11-21)14-22(18(25)26-19)13-12-20(2)16-6-4-3-5-7-16/h15-16,23H,3-14H2,1-2H3
• InChIKey: OJUAPIJIWREYCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7627017
• LogD (pH = 7.4): -1.446442
• Log P: 0.6117304
• 摩尔折射率: 98.7552 cm^3
• 极化性: 38.83096 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5