1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[(3S,7R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]propan-1-one

• ChemBase编号: 305060
• 分子式: C30H47NO3
• 平均质量: 469.69908
• 单一同位素质量: 469.35559437
• SMILES: C1(CCC2(C3(C1N1CC2CC[C@@]21[C@H]3CCC2)CCC(=O)C1(COC2(OC1CC2)C)C)C)C(C)C
• Canonical SMILES: CC(C1CCC2(C3(C1N1CC2CC[C@@]21[C@H]3CCC2)CCC(=O)C1(C)COC2(OC1CC2)C)C)C
• InChI: InChI=1S/C30H47NO3/c1-19(2)21-9-13-27(4)20-8-15-29-12-6-7-22(29)30(27,25(21)31(29)17-20)16-10-23(32)26(3)18-33-28(5)14-11-24(26)34-28/h19-22,24-25H,6-18H2,1-5H3/t20?,21?,22-,24?,25?,26?,27?,28?,29-,30?/m1/s1
• InChIKey: REKWVHVBDQXQLB-JDOSTABXSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[(3S,7R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0^2,^1^3.0^3,^7.0^7,^1^2]hexadecan-2-yl]propan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[(3S,7R)-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0^2,^1^3.0^3,^7.0^7,^1^2]hexadecan-2-yl]propan-1-one
• 别名: Codaphniphylline

登记号

• CAS号: 14694-15-6

理论计算性质

• Acid pKa: 18.839853
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.130228
• LogD (pH = 7.4): 2.16616
• Log P: 5.6311436
• 摩尔折射率: 134.1812 cm^3
• 极化性: 53.864765 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder