2-(3-hydroxypropyl)-9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 697130
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2nc(C)nc3c2scc3)CCC1=O
• InChI: InChI=1S/C19H26N4O2S/c1-14-20-15-4-12-26-17(15)18(21-14)22-9-6-19(7-10-22)5-3-16(25)23(13-19)8-2-11-24/h4,12,24H,2-3,5-11,13H2,1H3
• InChIKey: OAIYPDGUDPIOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(2-methylthieno[3,2-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9065341
• LogD (pH = 7.4): 1.9780082
• Log P: 1.9790004
• 摩尔折射率: 103.3767 cm^3
• 极化性: 40.08915 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4