N-({8-[4-(2-methylpropyl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 365594
• 分子式: C27H40N2O3
• 平均质量: 440.6181
• 单一同位素质量: 440.30389315
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C27H40N2O3/c1-20(2)18-21-8-10-23(11-9-21)26(31)29-16-14-27(15-17-29)13-12-24(32-27)19-28-25(30)22-6-4-3-5-7-22/h8-11,20,22,24H,3-7,12-19H2,1-2H3,(H,28,30)
• InChIKey: RNWWBLRZAUUAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[4-(2-methylpropyl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({8-[4-(2-methylpropyl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• 别名: N-{[8-(4-isobutylbenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.515515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4467
• LogD (pH = 7.4): 4.4467006
• Log P: 4.4467006
• 摩尔折射率: 127.8937 cm^3
• 极化性: 49.626755 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -7.39
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5