(4E)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one

• ChemBase编号: 221734
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: c12c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2C(=O)/C(=C\c2cc(c(cc2)OC)OC)/O1
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/Oc2c(C1=O)ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O5/c1-33-25-10-8-19(14-26(25)34-2)15-27-28(32)21-9-11-24-22(29(21)36-27)17-30(18-35-24)16-20-6-5-13-31-12-4-3-7-23(20)31/h8-11,14-15,20,23H,3-7,12-13,16-18H2,1-2H3/b27-15+/t20-,23+/m0/s1
• InChIKey: XZDDNTAMAUXQTH-VPDZJZAGSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one
• IUPAC传统名: (4E)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one

登记号

• PubChem SID: 164277644
• PubChem CID: 29148104

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.81605494
• LogD (pH = 7.4): 2.383732
• Log P: 4.0483303
• 摩尔折射率: 139.8016 cm^3
• 极化性: 53.942604 Å^3
• 极化表面积: 60.47 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