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

• ChemBase编号: 850185
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C12(N(CCN(C1)Cc1cc(c3occc3)ccc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H31N3O2/c1-3-26-12-11-23(10-9-22(26)27)18-25(14-13-24(23)2)17-19-6-4-7-20(16-19)21-8-5-15-28-21/h4-8,15-16H,3,9-14,17-18H2,1-2H3
• InChIKey: PQSSYYUEGDHPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-{[3-(furan-2-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-{[3-(furan-2-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-[3-(2-furyl)benzyl]-1-methyl-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): -0.82863975
• LogD (pH = 7.4): 0.796395
• Log P: 2.3420794
• 摩尔折射率: 112.5373 cm^3
• 极化性: 44.913555 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.44
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4