4-(1-ethylpiperidin-4-yl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 500583
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: C12(N(CCN(C1)C1CCN(CC1)CC)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C1CCN(CC1)CC
• InChI: InChI=1S/C20H36N4O/c1-4-11-23-14-10-20(9-6-19(23)25)17-24(16-15-21(20)3)18-7-12-22(5-2)13-8-18/h4,18H,1,5-17H2,2-3H3
• InChIKey: HBLCDBAKKRPVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidin-4-yl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1-ethylpiperidin-4-yl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(1-ethylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.669615
• LogD (pH = 7.4): -2.7075377
• Log P: 0.6681903
• 摩尔折射率: 105.0114 cm^3
• 极化性: 40.935062 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4