N-ethyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 407039
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H27N3O3/c1-3-20-18(24)22-11-9-19(14-22)8-5-10-21(17(19)23)13-15-6-4-7-16(12-15)25-2/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: ONGAZJWWKBRCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-ethyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-ethyl-7-(3-methoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.226613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1827129
• LogD (pH = 7.4): 1.1827132
• Log P: 1.1827132
• 摩尔折射率: 96.27 cm^3
• 极化性: 37.04817 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: 1.7
• LOG S: -3.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2