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

• ChemBase编号: 363505
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCNC(=O)C)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CCNC(=O)C)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-3-24-16-20(19-7-5-4-6-8-19)15-22(17-24)10-13-25(14-11-22)21(27)9-12-23-18(2)26/h4-8,20H,3,9-17H2,1-2H3,(H,23,26)
• InChIKey: WHMBFCBJVXKFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)acetamide
• IUPAC传统名: N-(3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)acetamide
• 别名: N-[3-(2-ethyl-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: 15.732508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1676857
• LogD (pH = 7.4): -0.9632173
• Log P: 1.2408216
• 摩尔折射率: 108.614 cm^3
• 极化性: 42.20179 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: 2.14
• LOG S: -3.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5