(1R,9R,12S,13S,14R,16S,18S)-13-ethyl-15-hexyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide

• ChemBase编号: 210941
• 分子式: C26H39BrN2O2
• 平均质量: 491.50406
• 单一同位素质量: 490.2194905
• SMILES: [N+]12([C@@H]3C4[C@H]([C@]5([C@@H](N(c6c5cccc6)C)C1C[C@@H]4[C@@H]([C@H]2O)CC)C3)O)CCCCCC.[Br-]
• Canonical SMILES: CCCCCC[N+]12[C@H](O)[C@@H](CC)[C@@H]3C4[C@@H]1C[C@@]1([C@H](C2C3)N(C)c2c1cccc2)[C@@H]4O.[Br-]
• InChI: InChI=1S/C26H39N2O2.BrH/c1-4-6-7-10-13-28-20-14-17(16(5-2)25(28)30)22-21(28)15-26(24(22)29)18-11-8-9-12-19(18)27(3)23(20)26;/h8-9,11-12,16-17,20-25,29-30H,4-7,10,13-15H2,1-3H3;1H/q+1;/p-1/t16-,17+,20?,21-,22?,23-,24-,25+,26+,28?;/m0./s1
• InChIKey: IQCIVJWSMIGEKR-DNRNZQGLSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-15-hexyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide
• IUPAC传统名: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-15-hexyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide

登记号

• PubChem SID: 164266851
• PubChem CID: 52994113

理论计算性质

• Acid pKa: 12.01454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09849036
• LogD (pH = 7.4): -0.098292194
• Log P: -0.09849249
• 摩尔折射率: 131.555 cm^3
• 极化性: 47.27788 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Br-
• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds