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

• ChemBase编号: 211684
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNCC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H33NO4/c1-15-7-6-11-23(2)13-19-20(21-24(15,23)29-21)17(22(26)28-19)14-25-12-10-16-8-4-5-9-18(16)27-3/h4-5,8-9,15,17,19-21,25H,6-7,10-14H2,1-3H3/t15-,17?,19+,20+,21?,23+,24?/m0/s1
• InChIKey: DNRINTCEPXFLKL-APNJKNDOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267594
• PubChem CID: 16404010

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33291835
• LogD (pH = 7.4): 1.3975328
• Log P: 3.5113676
• 摩尔折射率: 109.8578 cm^3
• 极化性: 44.145313 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds