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

• ChemBase编号: 573323
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)NCCC)CC1
• Canonical SMILES: CCCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O3/c1-3-10-21-19(25)23-12-9-20(15-23)8-5-11-22(18(20)24)14-16-6-4-7-17(13-16)26-2/h4,6-7,13H,3,5,8-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: PXRHIGHQHVTHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.266967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7052351
• LogD (pH = 7.4): 1.7052356
• Log P: 1.7052356
• 摩尔折射率: 100.794 cm^3
• 极化性: 38.88624 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2