7-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 689890
• 分子式: C17H16FN5O2S
• 平均质量: 373.4046432
• 单一同位素质量: 373.100874
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc(nc(c1)Sc1ccc(F)cc1)N)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc(N)nc(c1)Sc1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5O2S/c18-10-1-3-11(4-2-10)26-14-7-12(20-16(19)22-14)23-6-5-17(9-23)8-13(24)21-15(17)25/h1-4,7H,5-6,8-9H2,(H2,19,20,22)(H,21,24,25)
• InChIKey: MPUTUADBHNAPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{2-amino-6-[(4-fluorophenyl)thio]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.1103945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3409956
• LogD (pH = 7.4): 2.3374271
• Log P: 2.3978078
• 摩尔折射率: 98.4635 cm^3
• 极化性: 35.931316 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 2.56
• LOG S: -3.31
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3