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

• ChemBase编号: 188130
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCC(C)C
• Canonical SMILES: CC(CNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)C
• InChI: InChI=1S/C19H31NO3/c1-11(2)9-20-10-13-15-14(22-17(13)21)8-18(4)7-5-6-12(3)19(18)16(15)23-19/h11-16,20H,5-10H2,1-4H3/t12-,13?,14+,15+,16-,18+,19-/m0/s1
• InChIKey: WETIJPHEISNOPS-RWKTXVOJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244040
• PubChem CID: 16396982

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3268532
• LogD (pH = 7.4): 0.23563275
• Log P: 2.9002078
• 摩尔折射率: 87.7712 cm^3
• 极化性: 35.793163 Å^3
• 极化表面积: 47.56 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