(1R,9S)-11-{[4-(dimethylamino)phenyl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase编号: 187755
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)Cc2ccc(N(C)C)cc2)cccc1=O.Cl
• Canonical SMILES: CN(c1ccc(cc1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C.Cl
• InChI: InChI=1S/C20H25N3O.ClH/c1-21(2)18-8-6-15(7-9-18)11-22-12-16-10-17(14-22)19-4-3-5-20(24)23(19)13-16;/h3-9,16-17H,10-14H2,1-2H3;1H
• InChIKey: CKPQZAXERXPBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-{[4-(dimethylamino)phenyl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC传统名: (1R,9S)-11-{[4-(dimethylamino)phenyl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

登记号

• PubChem SID: 164243665
• PubChem CID: 52993544

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3906764
• LogD (pH = 7.4): 0.079383776
• Log P: 1.9357113
• 摩尔折射率: 101.2642 cm^3
• 极化性: 37.324097 Å^3
• 极化表面积: 26.79 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: HCl
• 分类: Rare Derivatives of Natural Compounds