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

• ChemBase编号: 488159
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: C12(N(CCN(C1)CCC=C(C)C)C)CCC(=O)NCC2
• Canonical SMILES: CC(=CCCN1CCN(C2(C1)CCNC(=O)CC2)C)C
• InChI: InChI=1S/C16H29N3O/c1-14(2)5-4-10-19-12-11-18(3)16(13-19)7-6-15(20)17-9-8-16/h5H,4,6-13H2,1-3H3,(H,17,20)
• InChIKey: KNEROSVSOIZNAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.766512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4217558
• LogD (pH = 7.4): -1.1366192
• Log P: 0.97955763
• 摩尔折射率: 84.6255 cm^3
• 极化性: 32.766968 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.53
• LOG S: -2.54
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3