(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde hydrochloride

• ChemBase编号: 119540
• 分子式: C19H21ClN2O
• 平均质量: 328.83584
• 单一同位素质量: 328.13424098
• SMILES: [C@]123C(=C([C@@H]4/C(=C\C)/CN([C@H]1C4)CC3)C=O)Nc1c2cccc1.Cl
• Canonical SMILES: C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O.Cl
• InChI: InChI=1S/C19H20N2O.ClH/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21;/h2-6,11,13,17,20H,7-10H2,1H3;1H/b12-2-;/t13?,17?,19-;/m1./s1
• InChIKey: YNWGTNNDSWZYCO-HTXZDQITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde hydrochloride
• IUPAC传统名: (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde hydrochloride
• 别名: (3aS,5S,11bR,E)-12-ethylidene-1,2,3a,4,5,7-hexahydro-3,5-ethanopyrrolo[2,3-d]carbazole-6-carbaldehyde hydrochloride

登记号

• PubChem SID: 162107871
• PubChem CID: 52991727

理论计算性质

• Acid pKa: 15.17856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7093229
• LogD (pH = 7.4): -0.042447142
• Log P: 1.3928119
• 摩尔折射率: 90.9132 cm^3
• 极化性: 33.61641 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Genuine Natural Compounds