2-methyl-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 695932
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)Nc1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C21H29N3O3/c1-16(2)14-27-18-6-4-17(5-7-18)22-20(26)24-12-10-21(11-13-24)9-8-19(25)23(3)15-21/h4-7H,1,8-15H2,2-3H3,(H,22,26)
• InChIKey: JAQHXWWEKMAHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-methyl-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-methyl-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.02298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0262458
• LogD (pH = 7.4): 2.0262458
• Log P: 2.026246
• 摩尔折射率: 106.4611 cm^3
• 极化性: 40.471428 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4