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

• ChemBase编号: 717468
• 分子式: C17H25ClN2O2S
• 平均质量: 356.9106
• 单一同位素质量: 356.13252673
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1sc(cc1)Cl)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(s2)Cl)CCC1=O
• InChI: InChI=1S/C17H25ClN2O2S/c18-15-4-3-14(23-15)11-19-8-1-6-17(12-19)7-5-16(22)20(13-17)9-2-10-21/h3-4,21H,1-2,5-13H2
• InChIKey: LEPAWANNHNFBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38491404
• LogD (pH = 7.4): 1.3689264
• Log P: 2.007873
• 摩尔折射率: 93.6211 cm^3
• 极化性: 36.77407 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: 1.99
• LOG S: -3.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5