2-{9-[(3-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 445867
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(ccc1)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C19H27N3O2/c1-15-3-2-4-16(11-15)12-21-9-7-19(8-10-21)6-5-18(24)22(14-19)13-17(20)23/h2-4,11H,5-10,12-14H2,1H3,(H2,20,23)
• InChIKey: DVSRVYFIWLLMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(3-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(3-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-[9-(3-methylbenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.12837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3163297
• LogD (pH = 7.4): -0.8438347
• Log P: 0.983648
• 摩尔折射率: 94.7108 cm^3
• 极化性: 36.673626 Å^3
• 极化表面积: 66.64 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: 1.26
• LOG S: -2.68
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4