N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamide

• ChemBase编号: 227043
• 分子式: C30H40N2O5
• 平均质量: 508.649
• 单一同位素质量: 508.29372239
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H40N2O5/c1-30(2)13-12-22-24(37-30)16-25(27-20-9-3-4-10-21(20)29(34)36-28(22)27)35-18-26(33)31-17-19-8-7-15-32-14-6-5-11-23(19)32/h16,19,23H,3-15,17-18H2,1-2H3,(H,31,33)/t19-,23+/m0/s1
• InChIKey: GZTMGTFVVIZYLG-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamide

登记号

• PubChem SID: 164282953
• PubChem CID: 71754183

理论计算性质

• Acid pKa: 15.03979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73056966
• LogD (pH = 7.4): 2.0501537
• Log P: 4.103796
• 摩尔折射率: 142.2675 cm^3
• 极化性: 55.47233 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 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