N-(4-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)acetamide

• ChemBase编号: 831538
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C25H31N3O2/c1-19-5-3-6-21(15-19)16-27-13-4-11-25(17-27)12-14-28(18-25)24(30)22-7-9-23(10-8-22)26-20(2)29/h3,5-10,15H,4,11-14,16-18H2,1-2H3,(H,26,29)
• InChIKey: LMROJSKUHMIBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(4-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)acetamide
• 别名: N-(4-{[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.757038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08389376
• LogD (pH = 7.4): 1.667961
• Log P: 3.2946255
• 摩尔折射率: 122.2282 cm^3
• 极化性: 46.042194 Å^3
• 极化表面积: 52.65 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: 3.51
• LOG S: -5.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4