3-{6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 226731
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C2N3CC4(C(C(CN2C4)(C3)C)O)C)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)C1N2CC3(CN1CC(C2)(C3O)C)C
• InChI: InChI=1S/C21H27N3O2/c1-12-5-13(2)16-14(6-12)7-15(17(25)22-16)18-23-8-20(3)9-24(18)11-21(4,10-23)19(20)26/h5-7,18-19,26H,8-11H2,1-4H3,(H,22,25)
• InChIKey: USUSAIMODWFFBO-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}-6,8-dimethyl-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}-6,8-dimethyl-1H-quinolin-2-one

登记号

• PubChem SID: 164282641
• PubChem CID: 71753885

理论计算性质

• Acid pKa: 13.6622305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0836964
• LogD (pH = 7.4): 2.5193875
• Log P: 2.5290554
• 摩尔折射率: 104.2466 cm^3
• 极化性: 39.58131 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 1
• 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