(1R,2R,3S,6R,7S,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-trione

• ChemBase编号: 304947
• 分子式: C22H31NO6
• 平均质量: 405.48464
• 单一同位素质量: 405.21513772
• SMILES: C1CCN2C(=O)[C@H](C1)[C@H]([C@H]1[C@@H](C(=O)C[C@H]2[C@H]2OC(=O)[C@H](C2)C)[C@H](C(=O)O1)C)CC
• Canonical SMILES: CC[C@@H]1[C@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@@H]2[C@H]1OC(=O)[C@@H]2C)[C@@H]1C[C@@H](C(=O)O1)C
• InChI: InChI=1S/C22H31NO6/c1-4-13-14-7-5-6-8-23(20(14)25)15(17-9-11(2)21(26)28-17)10-16(24)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,17-,18+,19-/m0/s1
• InChIKey: CHQGOWAOLJKTQX-YZYTXCSYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S,6R,7S,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0^3,^7]hexadecane-5,8,16-trione
• IUPAC传统名: (1R,2R,3S,6R,7S,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0^3,^7]hexadecane-5,8,16-trione
• 别名: Neotuberostemonone

登记号

• CAS号: 954379-68-1

理论计算性质

• Acid pKa: 15.985907
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4516616
• LogD (pH = 7.4): 2.4516695
• Log P: 2.4516697
• 摩尔折射率: 102.8562 cm^3
• 极化性: 41.22843 Å^3
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder