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

• ChemBase编号: 190539
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)c1ccco1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H32N2O5/c1-15-5-3-7-23(2)13-18-19(20-24(15,23)31-20)16(22(28)30-18)14-25-8-10-26(11-9-25)21(27)17-6-4-12-29-17/h4,6,12,15-16,18-20H,3,5,7-11,13-14H2,1-2H3/t15-,16?,18+,19+,20-,23+,24-/m0/s1
• InChIKey: DHNMRPCDLCFFPI-JELGBUIGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[4-(furan-2-carbonyl)piperazin-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: (1R,3S,4R,8R,10R,14S)-5-{[4-(furan-2-carbonyl)piperazin-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: 164246449
• PubChem CID: 16397553

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61416095
• LogD (pH = 7.4): 1.9081758
• Log P: 2.0273874
• 摩尔折射率: 112.7044 cm^3
• 极化性: 44.414284 Å^3
• 极化表面积: 72.22 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