2-(2-hydroxyethyl)-8-[(5-phenylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 586131
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1sc(cc1)c1ccccc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(s2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C22H28N2O2S/c25-14-13-24-17-22(11-9-21(24)26)10-4-12-23(16-22)15-19-7-8-20(27-19)18-5-2-1-3-6-18/h1-3,5-8,25H,4,9-17H2
• InChIKey: KKOMFKLZVBJYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(5-phenylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(5-phenylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(5-phenyl-2-thienyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4649219
• LogD (pH = 7.4): 1.0279268
• Log P: 2.8218043
• 摩尔折射率: 109.7113 cm^3
• 极化性: 43.933025 Å^3
• 极化表面积: 43.78 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: 3.04
• LOG S: -4.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5