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

• ChemBase编号: 226827
• 分子式: C33H38N2O4
• 平均质量: 526.66582
• 单一同位素质量: 526.28315771
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C33H38N2O4/c1-20-25(14-15-29(36)34-19-24-12-9-17-35-16-8-7-13-28(24)35)33(37)39-31-21(2)32-27(18-26(20)31)30(22(3)38-32)23-10-5-4-6-11-23/h4-6,10-11,18,24,28H,7-9,12-17,19H2,1-3H3,(H,34,36)/t24-,28+/m0/s1
• InChIKey: AOHBYGLKVBFOHN-RBJSKKJNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282737
• PubChem CID: 71753977

理论计算性质

• Acid pKa: 15.638293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0491335
• LogD (pH = 7.4): 3.3687193
• Log P: 5.422362
• 摩尔折射率: 153.9247 cm^3
• 极化性: 61.65604 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds