2-[(1R,3S)-2,2-dimethyl-3-{2-methyl-1H-pyrrolo[3,2-h]quinolin-3-yl}cyclopropyl]acetonitrile

• ChemBase编号: 189137
• 分子式: C19H19N3
• 平均质量: 289.37426
• 单一同位素质量: 289.15789762
• SMILES: [C@@H]1(c2c3c([nH]c2C)c2ncccc2cc3)C([C@@H]1CC#N)(C)C
• Canonical SMILES: N#CC[C@@H]1[C@@H](C1(C)C)c1c(C)[nH]c2c1ccc1c2nccc1
• InChI: InChI=1S/C19H19N3/c1-11-15(16-14(8-9-20)19(16,2)3)13-7-6-12-5-4-10-21-17(12)18(13)22-11/h4-7,10,14,16,22H,8H2,1-3H3/t14-,16-/m1/s1
• InChIKey: FKXMWZRJSIBXIT-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S)-2,2-dimethyl-3-{2-methyl-1H-pyrrolo[3,2-h]quinolin-3-yl}cyclopropyl]acetonitrile
• IUPAC传统名: 2-[(1R,3S)-2,2-dimethyl-3-{2-methyl-1H-pyrrolo[3,2-h]quinolin-3-yl}cyclopropyl]acetonitrile

登记号

• PubChem SID: 164245047
• PubChem CID: 7069445

理论计算性质

• Acid pKa: 14.954183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.189392
• LogD (pH = 7.4): 3.2657917
• Log P: 3.266868
• 摩尔折射率: 87.4221 cm^3
• 极化性: 36.03947 Å^3
• 极化表面积: 52.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds