N-(3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)acetamide

• ChemBase编号: 472145
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CCNC(=O)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CCNC(=O)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-3-24-16-22(15-19(21(24)28)18-7-5-4-6-8-18)10-13-25(14-11-22)20(27)9-12-23-17(2)26/h4-8,19H,3,9-16H2,1-2H3,(H,23,26)
• InChIKey: YQJKAPCGPZCWDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.763004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46693462
• LogD (pH = 7.4): 0.46693483
• Log P: 0.46693486
• 摩尔折射率: 108.3424 cm^3
• 极化性: 41.96448 Å^3
• 极化表面积: 69.72 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: 1.12
• LOG S: -2.97
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5