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

• ChemBase编号: 211219
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)Cc1ccccc1
• InChI: InChI=1S/C23H31NO3/c1-15-8-7-11-22(2)12-18-19(20-23(15,22)27-20)17(21(25)26-18)14-24(3)13-16-9-5-4-6-10-16/h4-6,9-10,15,17-20H,7-8,11-14H2,1-3H3/t15-,17?,18+,19+,20-,22+,23-/m0/s1
• InChIKey: GUEMLDIJFWCIGQ-VRWJMIDKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[benzyl(methyl)amino]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-{[benzyl(methyl)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: 164267129
• PubChem CID: 16403733

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48550755
• LogD (pH = 7.4): 1.9910107
• Log P: 3.7634256
• 摩尔折射率: 103.9343 cm^3
• 极化性: 41.700893 Å^3
• 极化表面积: 38.77 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