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

• ChemBase编号: 647818
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)C)CC2)CCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H35N3O3/c1-20(8-9-20)18(25)23-12-10-21(11-13-23)16-24(19(26)27-21)15-14-22(2)17-6-4-3-5-7-17/h17H,3-16H2,1-2H3
• InChIKey: XOGAZXYBLZHHFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1784084
• LogD (pH = 7.4): 0.13785239
• Log P: 2.1960247
• 摩尔折射率: 104.4593 cm^3
• 极化性: 41.139202 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.59
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5