3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 778357
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC2(OCC1)CNCCOC2
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H27N3O3/c1-14-7-15(2)18-16(8-14)9-17(19(24)22-18)10-23-4-6-26-20(12-23)11-21-3-5-25-13-20/h7-9,21H,3-6,10-13H2,1-2H3,(H,22,24)
• InChIKey: IXFSOJPZLLODCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylmethyl)-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8997774
• LogD (pH = 7.4): -0.11081645
• Log P: 1.6296425
• 摩尔折射率: 103.6534 cm^3
• 极化性: 39.234318 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.07
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 2