N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 733559
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(NC(=O)N2CCC3(OC(=O)N(C3)C)CCC2)n(ncc1C)C1CCCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C19H29N5O3/c1-14-12-20-24(15-6-3-4-7-15)16(14)21-17(25)23-10-5-8-19(9-11-23)13-22(2)18(26)27-19/h12,15H,3-11,13H2,1-2H3,(H,21,25)
• InChIKey: VQKCAEOHRVQJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.767343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8525832
• LogD (pH = 7.4): 1.8526343
• Log P: 1.8526351
• 摩尔折射率: 112.9133 cm^3
• 极化性: 38.554897 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.82
• LOG S: -3.49
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2