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

• ChemBase编号: 213190
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN[C@H](c1ccccc1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN[C@H](c1ccccc1)C)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H31NO3/c1-14-8-7-11-22(3)12-18-19(20-23(14,22)27-20)17(21(25)26-18)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-10,14-15,17-20,24H,7-8,11-13H2,1-3H3/t14-,15-,17?,18+,19+,20?,22+,23?/m0/s1
• InChIKey: UARIRGJWHKWMHN-JURYIUMVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269100
• PubChem CID: 16404908

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6503145
• LogD (pH = 7.4): 1.8623575
• Log P: 3.7969527
• 摩尔折射率: 103.0584 cm^3
• 极化性: 41.70048 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