(1R,3S,4R,8R,10R,14S)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 188569
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCCCC1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H33NO3/c1-14-8-7-9-20(2)12-16-17(18-21(14,20)25-18)15(19(23)24-16)13-22-10-5-3-4-6-11-22/h14-18H,3-13H2,1-2H3/t14-,15?,16+,17+,18-,20+,21-/m0/s1
• InChIKey: GNFFPCUYQGMTPA-BMEYKSJCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-(azepan-1-ylmethyl)-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-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164244479
• PubChem CID: 16397137

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09600461
• LogD (pH = 7.4): 1.0129976
• Log P: 3.3338873
• 摩尔折射率: 96.0647 cm^3
• 极化性: 38.74728 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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