2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 631780
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cscc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccsc2)CCC1=O
• InChI: InChI=1S/C17H26N2O2S/c20-9-2-8-19-14-17(6-3-16(19)21)5-1-7-18(13-17)11-15-4-10-22-12-15/h4,10,12,20H,1-3,5-9,11,13-14H2
• InChIKey: FXPJWLUBPGIUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(3-thienylmethyl)-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): -1.9067038
• LogD (pH = 7.4): -0.19592308
• Log P: 1.105393
• 摩尔折射率: 89.8723 cm^3
• 极化性: 34.819244 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: 1.35
• LOG S: -2.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5