1,9-dimethyl-4-(4-methylpent-3-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 523313
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: C12(N(CCN(C1)CCC=C(C)C)C)CCN(C(=O)CC2)C
• Canonical SMILES: CC(=CCCN1CCN(C2(C1)CCC(=O)N(CC2)C)C)C
• InChI: InChI=1S/C17H31N3O/c1-15(2)6-5-10-20-13-12-19(4)17(14-20)8-7-16(21)18(3)11-9-17/h6H,5,7-14H2,1-4H3
• InChIKey: ATPKKUMHDHLRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(4-methylpent-3-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(4-methylpent-3-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(4-methyl-3-penten-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1654787
• LogD (pH = 7.4): -0.80139637
• Log P: 1.2032337
• 摩尔折射率: 89.5222 cm^3
• 极化性: 34.6112 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: -3.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3