6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 412702
• 分子式: C30H35FN4O
• 平均质量: 486.6235032
• 单一同位素质量: 486.27948998
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H35FN4O/c31-25-10-8-22(9-11-25)27-23(19-33-34-27)20-35-16-14-29(15-17-35)18-26(29)28(36)32-21-30(12-4-5-13-30)24-6-2-1-3-7-24/h1-3,6-11,19,26H,4-5,12-18,20-21H2,(H,32,36)(H,33,34)
• InChIKey: HBMQYOUOBUQHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.212038
• LogD (pH = 7.4): 3.9357224
• Log P: 5.189308
• 摩尔折射率: 141.2281 cm^3
• 极化性: 55.50705 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.81
• LOG S: -5.54
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7