(1R,9R,12R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-15-(prop-2-en-1-yl)-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: 185499
• 分子式: C23H31BrN2O2
• 平均质量: 447.40844
• 单一同位素质量: 446.15689024
• SMILES: [N+]12([C@@H]3C4C([C@]5([C@@H](N(c6c5cccc6)C)C1C[C@H]4[C@@H]([C@H]2O)CC)C3)O)CC=C.[Br-]
• Canonical SMILES: C=CC[N+]12[C@H]3C[C@@]45[C@H](C2C[C@H](C3C4O)[C@@H]([C@H]1O)CC)N(C)c1c5cccc1.[Br-]
• InChI: InChI=1S/C23H31N2O2.BrH/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23;/h4,6-9,13-14,17-22,26-27H,1,5,10-12H2,2-3H3;1H/q+1;/p-1/t13-,14-,17?,18-,19?,20-,21?,22+,23+,25?;/m0./s1
• InChIKey: FVJYANBRYOGVGH-QNXOIWHISA-M

名称和登记号

名称

• IUPAC标准名: (1R,9R,12R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-15-(prop-2-en-1-yl)-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,12R,13S,14R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-15-(prop-2-en-1-yl)-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: 164241409
• PubChem CID: 52993428

理论计算性质

• Acid pKa: 12.009669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5802768
• LogD (pH = 7.4): -1.5800765
• Log P: -1.580279
• 摩尔折射率: 117.6421 cm^3
• 极化性: 41.50921 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Br-
• 分类: Derivatives & analogs of Natural Compounds