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

• ChemBase编号: 188273
• 分子式: C21H33NO4
• 平均质量: 363.49102
• 单一同位素质量: 363.24095854
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H33NO4/c1-13-6-5-8-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)11-22-9-4-3-7-14(22)12-23/h13-18,23H,3-12H2,1-2H3/t13-,14?,15?,16+,17+,18-,20+,21-/m0/s1
• InChIKey: WVSCSEOKEKFLHB-XXHJRFCDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[2-(hydroxymethyl)piperidin-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-{[2-(hydroxymethyl)piperidin-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: 164244183
• PubChem CID: 16397028

理论计算性质

• Acid pKa: 15.112685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.003047
• LogD (pH = 7.4): 0.5237068
• Log P: 2.2589836
• 摩尔折射率: 97.4262 cm^3
• 极化性: 39.380016 Å^3
• 极化表面积: 59.0 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