(4R,8R,10R,14S)-5-[(4-cyclohexylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 211437
• 分子式: C25H40N2O3
• 平均质量: 416.5967
• 单一同位素质量: 416.30389315
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C1CCCCC1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H40N2O3/c1-17-7-6-10-24(2)15-20-21(22-25(17,24)30-22)19(23(28)29-20)16-26-11-13-27(14-12-26)18-8-4-3-5-9-18/h17-22H,3-16H2,1-2H3/t17-,19?,20+,21+,22?,24+,25?/m0/s1
• InChIKey: IPIRHHXNAVRGBD-LDVCZJRMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267347
• PubChem CID: 16403865

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34786353
• LogD (pH = 7.4): 1.7601177
• Log P: 3.6853426
• 摩尔折射率: 116.386 cm^3
• 极化性: 46.91095 Å^3
• 极化表面积: 42.01 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: Rare Derivatives of Natural Compounds