N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 728511
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CCC3(OC(=O)NC3)CC2)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O3/c1-13-11-14(2)24(22-13)16-6-4-3-5-15(16)21-17(25)23-9-7-19(8-10-23)12-20-18(26)27-19/h3-6,11H,7-10,12H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: RVIXZFOIHWNMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3264065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1418028
• LogD (pH = 7.4): 1.1430513
• Log P: 1.1430721
• 摩尔折射率: 101.8638 cm^3
• 极化性: 38.465424 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.0
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2