5,7-diethyl-2-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 226675
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)CC)CC)c(=O)[nH]c2c(c1)ccc(c2)OC
• Canonical SMILES: CCC12CN3CC(C2=O)(CN(C1)C3c1cc2ccc(cc2[nH]c1=O)OC)CC
• InChI: InChI=1S/C22H27N3O3/c1-4-21-10-24-12-22(5-2,20(21)27)13-25(11-21)19(24)16-8-14-6-7-15(28-3)9-17(14)23-18(16)26/h6-9,19H,4-5,10-13H2,1-3H3,(H,23,26)
• InChIKey: YIVQHYBLGXGMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-diethyl-2-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: 5,7-diethyl-2-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164282585
• PubChem CID: 71753833

理论计算性质

• Acid pKa: 13.031237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.47616
• LogD (pH = 7.4): 3.133187
• Log P: 3.1532333
• 摩尔折射率: 109.2129 cm^3
• 极化性: 41.70648 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 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