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

• ChemBase编号: 486892
• 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(CC1COCC1)CC2)CCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCN1CC2(OC1=O)CCN(CC2)CC1COCC1
• InChI: InChI=1S/C21H37N3O3/c1-22(19-5-3-2-4-6-19)12-13-24-17-21(27-20(24)25)8-10-23(11-9-21)15-18-7-14-26-16-18/h18-19H,2-17H2,1H3
• InChIKey: FCWLQCNGCIPQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[cyclohexyl(methyl)amino]ethyl}-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[cyclohexyl(methyl)amino]ethyl}-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[cyclohexyl(methyl)amino]ethyl}-8-(tetrahydrofuran-3-ylmethyl)-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): -5.079839
• LogD (pH = 7.4): -2.4036558
• Log P: 1.6520948
• 摩尔折射率: 106.8816 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: 2.78
• LOG S: -3.33
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6