4-[(5-ethylfuran-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 523830
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C12(N(CCN(C1)Cc1oc(cc1)CC)C)CCC(=O)NCC2
• Canonical SMILES: CCc1ccc(o1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C17H27N3O2/c1-3-14-4-5-15(22-14)12-20-11-10-19(2)17(13-20)7-6-16(21)18-9-8-17/h4-5H,3,6-13H2,1-2H3,(H,18,21)
• InChIKey: DRNWAYWVMFPABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylfuran-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-ethylfuran-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-ethyl-2-furyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.229963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2628624
• LogD (pH = 7.4): -0.59158033
• Log P: 0.8364538
• 摩尔折射率: 87.4295 cm^3
• 极化性: 33.857357 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.75
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3