6-(5-fluoro-1H-indole-2-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 669780
• 分子式: C29H32FN3O2
• 平均质量: 473.5816832
• 单一同位素质量: 473.2478555
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)F)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C29H32FN3O2/c30-22-8-9-24-20(16-22)17-25(32-24)27(35)33-14-12-28(13-15-33)18-23(28)26(34)31-19-29(10-4-5-11-29)21-6-2-1-3-7-21/h1-3,6-9,16-17,23,32H,4-5,10-15,18-19H2,(H,31,34)
• InChIKey: YPYJKJSOYSRNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-fluoro-1H-indole-2-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(5-fluoro-1H-indole-2-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(5-fluoro-1H-indol-2-yl)carbonyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.401533
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2274065
• LogD (pH = 7.4): 4.227403
• Log P: 4.227407
• 摩尔折射率: 134.0696 cm^3
• 极化性: 52.416943 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.97
• LOG S: -7.33
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5