4-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 578384
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(oc(cc1)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1cc(Cl)ccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-24-11-12-25(15-21(24)8-7-20(26)23-10-9-21)14-18-5-6-19(27-18)16-3-2-4-17(22)13-16/h2-6,13H,7-12,14-15H2,1H3,(H,23,26)
• InChIKey: YDKDYXPOCNICFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.554321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8583563
• LogD (pH = 7.4): 0.78607047
• Log P: 2.2856412
• 摩尔折射率: 107.5743 cm^3
• 极化性: 43.065483 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: 1.86
• LOG S: -3.62
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3