7-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 484509
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC2(CNCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC2(C1)CNCC2
• InChI: InChI=1S/C18H24FN3/c1-13-15-9-14(19)3-4-16(15)21-17(13)10-22-8-2-5-18(12-22)6-7-20-11-18/h3-4,9,20-21H,2,5-8,10-12H2,1H3
• InChIKey: ZZHUFWUKYYSCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.810843
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.5329583
• LogD (pH = 7.4): -0.77636
• Log P: 2.7542634
• 摩尔折射率: 88.3092 cm^3
• 极化性: 35.127857 Å^3
• 极化表面积: 31.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -2.64
• 极化表面积: 31.06 Å^2
• 可自由旋转的化学键: 2