4-[3-(4-hydroxyphenyl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 467096
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C20H29N3O3/c1-21-12-11-20(10-9-18(21)25)15-23(14-13-22(20)2)19(26)8-5-16-3-6-17(24)7-4-16/h3-4,6-7,24H,5,8-15H2,1-2H3
• InChIKey: CYDJBRXEMGJSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-hydroxyphenyl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(4-hydroxyphenyl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(4-hydroxyphenyl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.51436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5487016
• LogD (pH = 7.4): 0.18503316
• Log P: 0.61015236
• 摩尔折射率: 101.224 cm^3
• 极化性: 39.20325 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.49
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3