4-[5-(hydroxymethyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 836231
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)c2oc(cc2)CO)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H23N3O4/c1-18-8-9-19(15(22)13-3-2-12(10-20)23-13)11-16(18)5-4-14(21)17-7-6-16/h2-3,20H,4-11H2,1H3,(H,17,21)
• InChIKey: CGJJRHKDKMUBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(hydroxymethyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[5-(hydroxymethyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[5-(hydroxymethyl)-2-furoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 极化性: 32.25953 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.4455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3906972
• LogD (pH = 7.4): -1.7439133
• Log P: -1.376383
• 摩尔折射率: 84.7783 cm^3

Provided by Chembridge

• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.52