N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanamide

• ChemBase编号: 227316
• 分子式: C32H35ClN2O4
• 平均质量: 547.0843
• 单一同位素质量: 546.22853529
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C32H35ClN2O4/c1-19-24(12-13-29(36)34-17-22-6-5-15-35-14-4-3-7-28(22)35)32(37)39-31-20(2)30-26(16-25(19)31)27(18-38-30)21-8-10-23(33)11-9-21/h8-11,16,18,22,28H,3-7,12-15,17H2,1-2H3,(H,34,36)/t22-,28+/m0/s1
• InChIKey: XVXNJUKXGMYQSQ-RBISFHTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[3-(4-chlorophenyl)-5,9-dimethyl-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-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]propanamide

登记号

• PubChem SID: 164283226
• PubChem CID: 71754445

理论计算性质

• Acid pKa: 15.635765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.453617
• LogD (pH = 7.4): 3.7732027
• Log P: 5.826845
• 摩尔折射率: 153.5798 cm^3
• 极化性: 61.721718 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