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

• ChemBase编号: 332205
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C
• InChI: InChI=1S/C29H36N4O3/c1-22-18-27(32(2)31-22)28(34)30-19-26-12-13-29(36-26)14-16-33(17-15-29)20-23-8-10-25(11-9-23)35-21-24-6-4-3-5-7-24/h3-11,18,26H,12-17,19-21H2,1-2H3,(H,30,34)
• InChIKey: KTHZYXLDLJILNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(benzyloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-{[4-(benzyloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-({8-[4-(benzyloxy)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1,3-dimethyl-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): 0.2598831
• LogD (pH = 7.4): 1.9988877
• Log P: 3.1872323
• 摩尔折射率: 152.6893 cm^3
• 极化性: 54.374622 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -7.44
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8