N-(4-methoxy-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 786592
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N1CC2(CC1)CNCCC2)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C17H25N3O2/c1-13-10-14(22-2)4-5-15(13)19-16(21)20-9-7-17(12-20)6-3-8-18-11-17/h4-5,10,18H,3,6-9,11-12H2,1-2H3,(H,19,21)
• InChIKey: PBMTYSQTUYELKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.254346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3791156
• LogD (pH = 7.4): -0.76429665
• Log P: 1.8452473
• 摩尔折射率: 88.3824 cm^3
• 极化性: 33.584133 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.9
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2