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

• ChemBase编号: 840721
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C(CC2(C1)CCN(CCC(=O)N)CC2)c1ccccc1)C1CC1
• Canonical SMILES: NC(=O)CCN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c22-19(25)8-11-23-12-9-21(10-13-23)14-18(16-4-2-1-3-5-16)20(26)24(15-21)17-6-7-17/h1-5,17-18H,6-15H2,(H2,22,25)
• InChIKey: CHWGJDUYQDJGGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.402145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1957529
• LogD (pH = 7.4): -0.75903744
• Log P: 1.125121
• 摩尔折射率: 101.6371 cm^3
• 极化性: 39.70608 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: 0.89
• LOG S: -2.55
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5