2-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide

• ChemBase编号: 593536
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1cc(C(=O)N)ccn1)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C22H26N4O2/c1-25-15-22(14-18(21(25)28)16-5-3-2-4-6-16)8-11-26(12-9-22)19-13-17(20(23)27)7-10-24-19/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H2,23,27)
• InChIKey: NMCVZHXQQUDSML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.85633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8026578
• LogD (pH = 7.4): 1.8691269
• Log P: 1.8700486
• 摩尔折射率: 109.5532 cm^3
• 极化性: 41.162395 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.54
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3