3-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 635646
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CCC(=O)NC(C)C)CC2)C
• Canonical SMILES: CC(NC(=O)CCN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)23-20(26)9-12-25-13-10-22(11-14-25)15-19(21(27)24(3)16-22)18-7-5-4-6-8-18/h4-8,17,19H,9-16H2,1-3H3,(H,23,26)
• InChIKey: VAIUCXKGOTXCPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.877096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6383741
• LogD (pH = 7.4): -0.15802214
• Log P: 1.6566155
• 摩尔折射率: 108.49 cm^3
• 极化性: 42.278072 Å^3
• 极化表面积: 52.65 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: 2.06
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5