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

• ChemBase编号: 226939
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H34N2O4/c1-16-15-32-25-18(3)26-22(13-21(16)25)17(2)20(27(31)33-26)9-10-24(30)28-14-19-7-6-12-29-11-5-4-8-23(19)29/h13,15,19,23H,4-12,14H2,1-3H3,(H,28,30)/t19-,23+/m0/s1
• InChIKey: FUUUQBVLQWCMLJ-WMZHIEFXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282849
• PubChem CID: 71754084

理论计算性质

• Acid pKa: 15.459735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71576834
• LogD (pH = 7.4): 2.035354
• Log P: 4.088997
• 摩尔折射率: 128.68 cm^3
• 极化性: 50.662823 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