3-{3-[cyclohexyl(methyl)amino]propyl}-8-(pent-4-enoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 509399
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCC=C)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: C=CCCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCCN(C1CCCCC1)C
• InChI: InChI=1S/C22H37N3O3/c1-3-4-11-20(26)24-16-12-22(13-17-24)18-25(21(27)28-22)15-8-14-23(2)19-9-6-5-7-10-19/h3,19H,1,4-18H2,2H3
• InChIKey: CKCLBECYMVOTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-(pent-4-enoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-(pent-4-enoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-pent-4-enoyl-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): -1.2724817
• LogD (pH = 7.4): -0.5692581
• Log P: 2.2058592
• 摩尔折射率: 111.2975 cm^3
• 极化性: 43.45929 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8