9-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 441343
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c12c(N3CCC4(CC3)OCCCC4O)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H21N3O2S/c1-11-9-12-14(17-10-18-15(12)22-11)19-6-4-16(5-7-19)13(20)3-2-8-21-16/h9-10,13,20H,2-8H2,1H3
• InChIKey: NZVXHCOXGYFFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Log P: 2.302002
• 摩尔折射率: 87.682 cm^3
• 极化性: 33.398903 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.986244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2915
• LogD (pH = 7.4): 2.3018677

Provided by Chembridge

• Log P: 1.77
• LOG S: -3.04
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1