N-{2-methyl-4-[(propan-2-yl)carbamoyl]phenyl}-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 347231
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1c(cc(C(=O)NC(C)C)cc1)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)C)NC(=O)N1CCCC2(C1)CCOCC2)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)22-19(25)17-5-6-18(16(3)13-17)23-20(26)24-10-4-7-21(14-24)8-11-27-12-9-21/h5-6,13,15H,4,7-12,14H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: WPJUBFLMDFCECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-4-[(propan-2-yl)carbamoyl]phenyl}-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[4-(isopropylcarbamoyl)-2-methylphenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-{4-[(isopropylamino)carbonyl]-2-methylphenyl}-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.94801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4567068
• LogD (pH = 7.4): 2.4567058
• Log P: 2.456707
• 摩尔折射率: 108.1358 cm^3
• 极化性: 40.439674 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3