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

• ChemBase编号: 337755
• 分子式: C28H30F2N4O2
• 平均质量: 492.5602064
• 单一同位素质量: 492.23368266
• SMILES: C1(C2(C1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)F)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C28H30F2N4O2/c29-21-3-1-2-19(14-21)18-32-10-12-34(13-11-32)26(35)23-17-28(23)6-8-33(9-7-28)27(36)25-16-20-15-22(30)4-5-24(20)31-25/h1-5,14-16,23,31H,6-13,17-18H2
• InChIKey: BVOBUDRCWHNBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-1H-indole
• IUPAC传统名: 5-fluoro-2-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-1H-indole
• 别名: 5-fluoro-2-[(1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 12.4017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1503148
• LogD (pH = 7.4): 2.9531114
• Log P: 2.9838583
• 摩尔折射率: 134.2083 cm^3
• 极化性: 51.76805 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.49
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4