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

• ChemBase编号: 188008
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCCO
• Canonical SMILES: OCCCNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C18H29NO4/c1-11-5-3-6-17(2)9-13-14(15-18(11,17)23-15)12(16(21)22-13)10-19-7-4-8-20/h11-15,19-20H,3-10H2,1-2H3/t11-,12?,13+,14+,15-,17+,18-/m0/s1
• InChIKey: JTRRPZVFSRBZIV-DQKVCFGOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[(3-hydroxypropyl)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-{[(3-hydroxypropyl)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: 164243918
• PubChem CID: 16396940

理论计算性质

• Acid pKa: 15.933837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.158141
• LogD (pH = 7.4): -1.1263112
• Log P: 1.0257622
• 摩尔折射率: 85.1847 cm^3
• 极化性: 34.591232 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 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