3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-7-methylquinolin-2-ol

• ChemBase编号: 778456
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CC2(OCC1)CNCCOC2
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCOC2(C1)CNCCOC2)O
• InChI: InChI=1S/C19H25N3O3/c1-14-2-3-15-9-16(18(23)21-17(15)8-14)10-22-5-7-25-19(12-22)11-20-4-6-24-13-19/h2-3,8-9,20H,4-7,10-13H2,1H3,(H,21,23)
• InChIKey: CFLSPEXPPZUVFW-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}-7-methylquinolin-2-ol
• IUPAC传统名: 3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-7-methylquinolin-2-ol
• 别名: 3-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylmethyl)-7-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.700773
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8888888
• LogD (pH = 7.4): 0.28050414
• Log P: 1.9291222
• 摩尔折射率: 96.2908 cm^3
• 极化性: 38.862774 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.36
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 2