(4R,8R,10R,14S)-10,14-dimethyl-5-{[(pyridin-2-ylmethyl)amino]methyl}-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 213682
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccccn1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H28N2O3/c1-13-6-5-8-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)12-22-11-14-7-3-4-9-23-14/h3-4,7,9,13,15-18,22H,5-6,8,10-12H2,1-2H3/t13-,15?,16+,17+,18?,20+,21?/m0/s1
• InChIKey: HBHDWNFMXMZZLP-WXPSWGHQSA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-10,14-dimethyl-5-{[(pyridin-2-ylmethyl)amino]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-{[(pyridin-2-ylmethyl)amino]methyl}-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164269592
• PubChem CID: 16405178

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2777581
• LogD (pH = 7.4): 1.4557751
• Log P: 2.244177
• 摩尔折射率: 95.9605 cm^3
• 极化性: 38.963055 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 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