8-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 719479
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC2(OCC(C2)O)CC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C18H23FN2O2/c1-12-15-8-13(19)2-3-16(15)20-17(12)10-21-6-4-18(5-7-21)9-14(22)11-23-18/h2-3,8,14,20,22H,4-7,9-11H2,1H3
• InChIKey: FIIGUBHPXXKPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.371346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.82513165
• LogD (pH = 7.4): 0.9467558
• Log P: 1.7325836
• 摩尔折射率: 88.0463 cm^3
• 极化性: 34.893517 Å^3
• 极化表面积: 48.49 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: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -3.44
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 2