1-methoxy-8-(6-methylhept-5-en-2-yl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 771896
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C2(CCN(CC2)C(CCC=C(C)C)C)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(CCC=C(C)C)C
• InChI: InChI=1S/C17H30N2O2/c1-14(2)6-5-7-15(3)18-12-10-17(11-13-18)9-8-16(20)19(17)21-4/h6,15H,5,7-13H2,1-4H3
• InChIKey: ZSYQWMUPIVRROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-(6-methylhept-5-en-2-yl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-(6-methylhept-5-en-2-yl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(1,5-dimethyl-4-hexen-1-yl)-1-methoxy-1,8-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): -1.1246475
• LogD (pH = 7.4): 0.17155704
• Log P: 2.2567954
• 摩尔折射率: 86.7385 cm^3
• 极化性: 33.76776 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5