2-oxo-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 745209
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(NC(=O)N2CCC3(OC(=O)NC3)CCC2)n(ncc1)Cc1sccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C17H21N5O3S/c23-15(20-14-4-7-19-22(14)11-13-3-1-10-26-13)21-8-2-5-17(6-9-21)12-18-16(24)25-17/h1,3-4,7,10H,2,5-6,8-9,11-12H2,(H,18,24)(H,20,23)
• InChIKey: LFJSQLKJCIDKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: 2-oxo-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.484413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3981309
• LogD (pH = 7.4): 1.3981863
• Log P: 1.3981903
• 摩尔折射率: 108.0647 cm^3
• 极化性: 36.61056 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.98
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3