4-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-4-oxobutanamide

• ChemBase编号: 388744
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(C(=O)CCC(=O)N)CC2)c1ccccc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H31N3O2/c23-20(26)8-9-21(27)24-12-10-22(11-13-24)14-18(17-4-2-1-3-5-17)15-25(16-22)19-6-7-19/h1-5,18-19H,6-16H2,(H2,23,26)
• InChIKey: DASHXTNCEXNEJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.292442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1205144
• LogD (pH = 7.4): -0.75767905
• Log P: 1.2357688
• 摩尔折射率: 106.2892 cm^3
• 极化性: 41.472034 Å^3
• 极化表面积: 66.64 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: 1.79
• LOG S: -3.42
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5