2-cyclopropyl-8-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 547697
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C22H26FN3O2/c1-14-16-4-2-5-17(23)20(16)24-19(14)21(28)25-11-3-9-22(12-25)10-8-18(27)26(13-22)15-6-7-15/h2,4-5,15,24H,3,6-13H2,1H3
• InChIKey: GGYLIJPTDUSKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.83226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4521394
• LogD (pH = 7.4): 2.452126
• Log P: 2.45214
• 摩尔折射率: 105.3707 cm^3
• 极化性: 40.919395 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.2
• LOG S: -3.02
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2