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

• ChemBase编号: 740188
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H23ClN2O3/c19-14-11-13(1-2-15(14)22)12-17(24)21-9-6-18(7-10-21)4-3-16(23)20-8-5-18/h1-2,11,22H,3-10,12H2,(H,20,23)
• InChIKey: GVBJFACRWPEDCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4998238
• LogD (pH = 7.4): 1.3907161
• Log P: 1.5014114
• 摩尔折射率: 92.7873 cm^3
• 极化性: 35.91178 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.72
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2