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

• ChemBase编号: 695191
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCO)CCCN(C1CCCCC1)C
• Canonical SMILES: OCCN1CCC2(CC1)CN(C(=O)O2)CCCN(C1CCCCC1)C
• InChI: InChI=1S/C19H35N3O3/c1-20(17-6-3-2-4-7-17)10-5-11-22-16-19(25-18(22)24)8-12-21(13-9-19)14-15-23/h17,23H,2-16H2,1H3
• InChIKey: NHBMQGNVDYHWBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.245712
• LogD (pH = 7.4): -2.7750747
• Log P: 1.0031776
• 摩尔折射率: 99.4456 cm^3
• 极化性: 39.115982 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.1
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7