N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 357443
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c1(NC(=O)N2CCC3(OC(=O)NC3)CC2)n(ncc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)Nc1ccnn1Cc1cccc(c1)F
• InChI: InChI=1S/C18H20FN5O3/c19-14-3-1-2-13(10-14)11-24-15(4-7-21-24)22-16(25)23-8-5-18(6-9-23)12-20-17(26)27-18/h1-4,7,10H,5-6,8-9,11-12H2,(H,20,26)(H,22,25)
• InChIKey: LNNZIDWUBPKHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.1105878
• LogD (pH = 7.4): 1.1106436
• Log P: 1.1106482
• 摩尔折射率: 106.7466 cm^3
• 极化性: 35.79428 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.412631
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2