(2R,14E,15S)-14-[(carbamoylamino)imino]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 183383
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CC/C/1=N\NC(=O)N)C)CC(OC(=O)C)CC2)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC/C/2=N\NC(=O)N)C)C1)C
• InChI: InChI=1S/C22H33N3O3/c1-13(26)28-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(24-25-20(23)27)22(17,3)11-9-18(16)21/h4,15-18H,5-12H2,1-3H3,(H3,23,25,27)/b24-19+/t15?,16?,17?,18?,21-,22-/m0/s1
• InChIKey: CDZFBBLHHNZLCF-VHPWMNLKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14E,15S)-14-[(carbamoylamino)imino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (2R,14E,15S)-14-[(carbamoylamino)imino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164239293
• PubChem CID: 16395697

理论计算性质

• Acid pKa: 11.89292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.89244
• LogD (pH = 7.4): 2.892484
• Log P: 2.892497
• 摩尔折射率: 107.4101 cm^3
• 极化性: 41.940224 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 3
• 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