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

• ChemBase编号: 340206
• 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)CCC=C)CC2)CCN(C1CCCCC1)C
• Canonical SMILES: C=CCCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(C1CCCCC1)C
• InChI: InChI=1S/C21H35N3O3/c1-3-4-10-19(25)23-13-11-21(12-14-23)17-24(20(26)27-21)16-15-22(2)18-8-6-5-7-9-18/h3,18H,1,4-17H2,2H3
• InChIKey: JZSXNPNJPRFVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[cyclohexyl(methyl)amino]ethyl}-8-(pent-4-enoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[cyclohexyl(methyl)amino]ethyl}-8-(pent-4-enoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[cyclohexyl(methyl)amino]ethyl}-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): -1.2285331
• LogD (pH = 7.4): 0.087727055
• Log P: 2.1458995
• 摩尔折射率: 106.4321 cm^3
• 极化性: 41.619656 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7