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

• ChemBase编号: 212866
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ncccn1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H32N4O3/c1-15-5-3-6-22(2)13-17-18(19-23(15,22)30-19)16(20(28)29-17)14-26-9-11-27(12-10-26)21-24-7-4-8-25-21/h4,7-8,15-19H,3,5-6,9-14H2,1-2H3/t15-,16?,17+,18+,19?,22+,23?/m0/s1
• InChIKey: DJKXKXACTBROJG-ZXBOZKJOSA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-10,14-dimethyl-5-{[4-(pyrimidin-2-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-(pyrimidin-2-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: 164268776
• PubChem CID: 16404711

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42436332
• LogD (pH = 7.4): 2.1063442
• Log P: 2.5324678
• 摩尔折射率: 112.4806 cm^3
• 极化性: 44.02719 Å^3
• 极化表面积: 67.79 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