5-fluoro-2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 512258
• 分子式: C16H21FN2O
• 平均质量: 276.3491432
• 单一同位素质量: 276.16379152
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C16H21FN2O/c1-18-15(8-13-7-14(17)3-4-16(13)18)10-19-6-5-12(9-19)11-20-2/h3-4,7-8,12H,5-6,9-11H2,1-2H3
• InChIKey: FZBRHBPZCGXCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methylindole
• 别名: 5-fluoro-2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9099436
• LogD (pH = 7.4): 0.6559853
• Log P: 2.3185587
• 摩尔折射率: 79.2715 cm^3
• 极化性: 31.319773 Å^3
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.98
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 4