(1R,11S,12Z,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde

• ChemBase编号: 120324
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: [C@]123C(=C([C@@H]4/C(=C/C)/CN([C@H]1C4)CC3)C=O)Nc1c2cccc1O
• Canonical SMILES: O=CC1=C2Nc3c([C@@]42[C@@H]2C[C@H]1/C(=C/C)/CN2CC4)cccc3O
• InChI: InChI=1S/C19H20N2O2/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21/h2-5,10,12,16,20,23H,6-9H2,1H3/b11-2+/t12?,16?,19-/m1/s1
• InChIKey: JDOFCMASVRMYJU-MXCLECIGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,11S,12Z,17S)-12-ethylidene-6-hydroxy-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
• IUPAC传统名: (1R,11S,12Z,17S)-12-ethylidene-6-hydroxy-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
• 别名: (3aS,5S,11bR,Z)-12-ethylidene-8-hydroxy-1,2,3a,4,5,7-hexahydro-3,5-ethanopyrrolo[2,3-d]carbazole-6-carbaldehyde

登记号

• PubChem SID: 162214677
• PubChem CID: 6571929

理论计算性质

• Acid pKa: 7.222739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6195366
• LogD (pH = 7.4): -0.18385999
• Log P: 0.025603209
• 摩尔折射率: 92.8941 cm^3
• 极化性: 34.20764 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true