1,3-dimethyl-N-({8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 395870
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3cc4c(N(CCC4)C)cc3)CC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)CCCN2C)C
• InChI: InChI=1S/C26H37N5O2/c1-19-15-24(30(3)28-19)25(32)27-17-22-8-9-26(33-22)10-13-31(14-11-26)18-20-6-7-23-21(16-20)5-4-12-29(23)2/h6-7,15-16,22H,4-5,8-14,17-18H2,1-3H3,(H,27,32)
• InChIKey: LRWQDAYGNUXLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-({8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-({8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75057673
• LogD (pH = 7.4): 1.0766544
• Log P: 2.2129316
• 摩尔折射率: 143.9527 cm^3
• 极化性: 49.966705 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.89
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5