5,5-dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1H,2H,3H,4H,5H-chromeno[4,3-c]pyridin-10-yl 2-methyl-4-(2-methylpiperidin-1-yl)butanoate

• ChemBase编号: 128252
• 分子式: C37H56N2O3
• 平均质量: 576.85214
• 单一同位素质量: 576.42909366
• SMILES: CCCCCC(C)C(C)c1cc2c(C3=C(CCN(C3)CC#C)C(O2)(C)C)c(c1)OC(=O)C(C)CCN1CCCCC1C
• Canonical SMILES: CCCCCC(C(c1cc(OC(=O)C(CCN2CCCCC2C)C)c2c(c1)OC(C1=C2CN(CC#C)CC1)(C)C)C)C
• InChI: InChI=1S/C37H56N2O3/c1-9-11-12-15-26(3)29(6)30-23-33(41-36(40)27(4)17-22-39-20-14-13-16-28(39)5)35-31-25-38(19-10-2)21-18-32(31)37(7,8)42-34(35)24-30/h2,23-24,26-29H,9,11-22,25H2,1,3-8H3
• InChIKey: ZWLPJYVIMWAEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1H,2H,3H,4H,5H-chromeno[4,3-c]pyridin-10-yl 2-methyl-4-(2-methylpiperidin-1-yl)butanoate
• IUPAC传统名: 5,5-dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1H,3H,4H-chromeno[4,3-c]pyridin-10-yl 2-methyl-4-(2-methylpiperidin-1-yl)butanoate
• 别名: Menabitan

登记号

• CAS号: 83784-21-8
• PubChem SID: 162222561
• PubChem CID: 189877
• Chemspider ID: 164903
• 维基百科标题: Menabitan

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.176734
• LogD (pH = 7.4): 6.1222105
• Log P: 8.188383
• 摩尔折射率: 175.261 cm^3
• 极化性: 68.394356 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false