N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 333012
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: n1(nccc1)c1ccc(C(=O)NCC2OC3(CCN(Cc4c(C)cccc4)CC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C27H32N4O2/c1-21-5-2-3-6-23(21)20-30-17-13-27(14-18-30)12-11-25(33-27)19-28-26(32)22-7-9-24(10-8-22)31-16-4-15-29-31/h2-10,15-16,25H,11-14,17-20H2,1H3,(H,28,32)
• InChIKey: YSYYOVYYDHCKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.35447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7539435
• LogD (pH = 7.4): 2.4744384
• Log P: 3.7404392
• 摩尔折射率: 131.644 cm^3
• 极化性: 50.782707 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6