4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 507984
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H26ClN3O3/c1-21-8-7-19(6-5-17(21)25)13-23(10-9-22(19)2)18(26)12-14-3-4-16(24)15(20)11-14/h3-4,11,24H,5-10,12-13H2,1-2H3
• InChIKey: GHYYHHTWNDOFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3-chloro-4-hydroxyphenyl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.208784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3973029
• LogD (pH = 7.4): 0.23168263
• Log P: 0.35891235
• 摩尔折射率: 101.4278 cm^3
• 极化性: 39.275253 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.68
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2