3-{6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 227238
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C2N3CC4(C(C(CN2C4)(C3)C)O)C)c(=O)[nH]c2c(c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)C1N2CC3(CN1CC(C2)(C3O)C)C
• InChI: InChI=1S/C20H25N3O3/c1-19-8-22-10-20(2,18(19)25)11-23(9-19)17(22)14-6-12-4-5-13(26-3)7-15(12)21-16(14)24/h4-7,17-18,25H,8-11H2,1-3H3,(H,21,24)
• InChIKey: WZSBXQCUIGCIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}-7-methoxy-1H-quinolin-2-one

登记号

• PubChem SID: 164283148
• PubChem CID: 71754369

理论计算性质

• Acid pKa: 13.000761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.967653
• LogD (pH = 7.4): 1.337052
• Log P: 1.3445412
• 摩尔折射率: 100.6274 cm^3
• 极化性: 38.571793 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds