2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 712517
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C(CC2(C1)CCN(CC(=O)N)CC2)c1ccccc1)C1CC1
• Canonical SMILES: NC(=O)CN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c21-18(24)13-22-10-8-20(9-11-22)12-17(15-4-2-1-3-5-15)19(25)23(14-20)16-6-7-16/h1-5,16-17H,6-14H2,(H2,21,24)
• InChIKey: AVLYDLSCUICJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• 别名: 2-(2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.844803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0493774
• LogD (pH = 7.4): 0.5644312
• Log P: 0.8881083
• 摩尔折射率: 96.9377 cm^3
• 极化性: 37.86457 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: 1.2
• LOG S: -2.71
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4