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

• ChemBase编号: 227048
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H36N2O4/c1-17-19-12-21-22(28(2,3)4)16-33-24(21)14-25(19)34-27(32)20(17)13-26(31)29-15-18-8-7-11-30-10-6-5-9-23(18)30/h12,14,16,18,23H,5-11,13,15H2,1-4H3,(H,29,31)/t18-,23+/m0/s1
• InChIKey: XZPWPQUJWAGMDW-FDDCHVKYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282958
• PubChem CID: 71754188

理论计算性质

• Acid pKa: 14.737363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78941494
• LogD (pH = 7.4): 2.108999
• Log P: 4.1626415
• 摩尔折射率: 132.6625 cm^3
• 极化性: 52.580605 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 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