N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 227295
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H32N2O4/c1-15-14-31-24-17(3)25-20(11-19(15)24)16(2)21(26(30)32-25)12-23(29)27-13-18-7-6-10-28-9-5-4-8-22(18)28/h11,14,18,22H,4-10,12-13H2,1-3H3,(H,27,29)/t18-,22+/m0/s1
• InChIKey: IBKWTWBXROGHHK-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164283205
• PubChem CID: 71754425

理论计算性质

• Acid pKa: 14.804166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27120146
• LogD (pH = 7.4): 1.5907854
• Log P: 3.644428
• 摩尔折射率: 124.079 cm^3
• 极化性: 48.820065 Å^3
• 极化表面积: 71.78 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