8-(5-fluoro-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 318738
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C18H20FN3O3/c1-21-11-18(25-17(21)24)5-2-7-22(8-6-18)16(23)15-10-12-9-13(19)3-4-14(12)20-15/h3-4,9-10,20H,2,5-8,11H2,1H3
• InChIKey: WOTLNMLHNAJQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-fluoro-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(5-fluoro-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.401615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5753012
• LogD (pH = 7.4): 1.5752976
• Log P: 1.5753013
• 摩尔折射率: 90.0213 cm^3
• 极化性: 35.079605 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.12
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1