(4R,8R,10R,14S)-10,14-dimethyl-5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 212588
• 分子式: C28H38N2O3
• 平均质量: 450.61292
• 单一同位素质量: 450.28824309
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C/C=C/c1ccccc1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C28H38N2O3/c1-20-8-6-12-27(2)18-23-24(25-28(20,27)33-25)22(26(31)32-23)19-30-16-14-29(15-17-30)13-7-11-21-9-4-3-5-10-21/h3-5,7,9-11,20,22-25H,6,8,12-19H2,1-2H3/b11-7+/t20-,22?,23+,24+,25?,27+,28?/m0/s1
• InChIKey: XVVRRFBYFQNSIN-VOSUMYIISA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-10,14-dimethyl-5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (4R,8R,10R,14S)-10,14-dimethyl-5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164268498
• PubChem CID: 16404546

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4071515
• LogD (pH = 7.4): 3.1699498
• Log P: 4.220461
• 摩尔折射率: 130.303 cm^3
• 极化性: 51.547707 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds