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

• ChemBase编号: 518641
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCOC1)CCCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)C1COCC1
• InChI: InChI=1S/C21H37N3O3/c1-22(18-6-3-2-4-7-18)11-5-12-24-17-21(27-20(24)25)9-13-23(14-10-21)19-8-15-26-16-19/h18-19H,2-17H2,1H3
• InChIKey: JLTLHNWHBWCODV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.596063
• LogD (pH = 7.4): -2.120761
• Log P: 1.594506
• 摩尔折射率: 106.7634 cm^3
• 极化性: 42.1416 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.0
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6