2-(9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid

• ChemBase编号: 607369
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC2(CN(C(=O)CC2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)c2nc(C)nc3c2scc3)CCC1=O
• InChI: InChI=1S/C18H22N4O3S/c1-12-19-13-3-9-26-16(13)17(20-12)21-7-5-18(6-8-21)4-2-14(23)22(11-18)10-15(24)25/h3,9H,2,4-8,10-11H2,1H3,(H,24,25)
• InChIKey: BCIGEFGGLLKZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7854578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3891363
• LogD (pH = 7.4): -1.1500392
• Log P: 0.9179193
• 摩尔折射率: 98.3036 cm^3
• 极化性: 38.176617 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.34
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3