4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 659566
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC2(OCC1)CNCCOC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C18H24FN3O2/c1-13-15-8-14(19)2-3-16(15)21-17(13)9-22-5-7-24-18(11-22)10-20-4-6-23-12-18/h2-3,8,20-21H,4-7,9-12H2,1H3
• InChIKey: AGQYORCVAXFUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 16.810774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.736214
• LogD (pH = 7.4): 0.03237658
• Log P: 1.7716604
• 摩尔折射率: 91.2555 cm^3
• 极化性: 36.49352 Å^3
• 极化表面积: 49.52 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.57
• 极化表面积: 49.52 Å^2
• 可自由旋转的化学键: 2