(1R,11S,17S)-14-butyl-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraen-14-ium iodide

• ChemBase编号: 189640
• 分子式: C23H29IN2O
• 平均质量: 476.39363
• 单一同位素质量: 476.13246156
• SMILES: [C@]123C(=C([C@@H]4C(=CC)C[N+]([C@H]1C4)(CC3)CCCC)C=O)Nc1c2cccc1.[I-]
• Canonical SMILES: CCCC[N+]12CC[C@@]34[C@@H]2C[C@@H](C(=CC)C1)C(=C3Nc1c4cccc1)C=O.[I-]
• InChI: InChI=1S/C23H28N2O.HI/c1-3-5-11-25-12-10-23-19-8-6-7-9-20(19)24-22(23)18(15-26)17(13-21(23)25)16(4-2)14-25;/h4,6-9,15,17,21H,3,5,10-14H2,1-2H3;1H/t17-,21-,23+,25?;/m0./s1
• InChIKey: PJYLZVWATFEZJZ-CWGLJVIFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,11S,17S)-14-butyl-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraen-14-ium iodide
• IUPAC传统名: (1R,11S,17S)-14-butyl-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraen-14-ium iodide

登记号

• PubChem SID: 164245550
• PubChem CID: 52993659

理论计算性质

• Acid pKa: 15.398069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4456258
• LogD (pH = 7.4): -1.4456258
• Log P: -1.4456258
• 摩尔折射率: 120.7004 cm^3
• 极化性: 40.926758 Å^3
• 极化表面积: 29.1 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

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds