2-(pyridin-4-ylmethyl)-8-{thieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 484934
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(c2sccc2ncn1)N1CC2(CN(C(=O)CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)c1ncnc2c1scc2
• InChI: InChI=1S/C21H23N5OS/c27-18-2-7-21(14-26(18)12-16-3-8-22-9-4-16)6-1-10-25(13-21)20-19-17(5-11-28-19)23-15-24-20/h3-5,8-9,11,15H,1-2,6-7,10,12-14H2
• InChIKey: YJKZTNCVZXWEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-8-{thieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-8-{thieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-8-thieno[3,2-d]pyrimidin-4-yl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.444381
• LogD (pH = 7.4): 2.5596502
• Log P: 2.5613635
• 摩尔折射率: 109.8963 cm^3
• 极化性: 42.708866 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3