2-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-1-methyl-1H-indole

• ChemBase编号: 573647
• 分子式: C29H33FN4O2
• 平均质量: 488.5963232
• 单一同位素质量: 488.25875454
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC2(C(C(=O)N3CCN(Cc4cc(F)ccc4)CC3)C2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C29H33FN4O2/c1-31-25-8-3-2-6-22(25)18-26(31)28(36)33-11-9-29(10-12-33)19-24(29)27(35)34-15-13-32(14-16-34)20-21-5-4-7-23(30)17-21/h2-8,17-18,24H,9-16,19-20H2,1H3
• InChIKey: LYHJIAHGXWXBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-1-methyl-1H-indole
• IUPAC传统名: 2-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-1-methylindole
• 别名: 2-[(1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)carbonyl]-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2312891
• LogD (pH = 7.4): 3.0340893
• Log P: 3.0648324
• 摩尔折射率: 138.8886 cm^3
• 极化性: 53.86014 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.01
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4