(2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl 3-(pyrrolidin-1-yl)propanoate hydrobromide

• ChemBase编号: 190603
• 分子式: C28H44BrNO3
• 平均质量: 522.55786
• 单一同位素质量: 521.25045627
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@H](CC(OC(=O)CCN4CCCC4)CC3)CC1)C)CC2)C(=O)C)C.Br
• Canonical SMILES: O=C(OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2C(=O)C)C)C)CCN1CCCC1.Br
• InChI: InChI=1S/C28H43NO3.BrH/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3;/h8,20-22,24-25H,4-7,9-18H2,1-3H3;1H/t20-,21?,22?,24?,25?,27-,28+;/m0./s1
• InChIKey: SQLOWFVXVGMUET-JQYBGOTDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 3-(pyrrolidin-1-yl)propanoate hydrobromide
• IUPAC传统名: (2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 3-(pyrrolidin-1-yl)propanoate hydrobromide

登记号

• PubChem SID: 164246513
• PubChem CID: 52993701

理论计算性质

• Acid pKa: 19.65737
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.642873
• LogD (pH = 7.4): 3.2630706
• Log P: 4.81276
• 摩尔折射率: 128.6035 cm^3
• 极化性: 50.779377 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HBr
• 分类: Derivatives & analogs of Natural Compounds