3-(azocan-1-yl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 482804
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C(=O)CCN2CCCCCCC2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C19H35N3O/c1-20-14-8-19(17-20)9-15-22(16-10-19)18(23)7-13-21-11-5-3-2-4-6-12-21/h2-17H2,1H3
• InChIKey: QPZCVIVSEYIXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-(azocan-1-yl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-(3-azocan-1-ylpropanoyl)-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.157954
• LogD (pH = 7.4): -2.9414735
• Log P: 1.6769533
• 摩尔折射率: 96.6673 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.75
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3