methyl 4-({2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}amino)benzoate

• ChemBase编号: 453061
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C18H25N3O3/c1-20-10-7-18(13-20)8-11-21(12-9-18)17(23)19-15-5-3-14(4-6-15)16(22)24-2/h3-6H,7-13H2,1-2H3,(H,19,23)
• InChIKey: OEDBZUOXTLMKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}amino)benzoate
• IUPAC传统名: methyl 4-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonylamino}benzoate
• 别名: methyl 4-{[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.649392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6535425
• LogD (pH = 7.4): -0.33514392
• Log P: 1.7201146
• 摩尔折射率: 94.352 cm^3
• 极化性: 35.571995 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3