9-(cyclopropylmethyl)-4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 601360
• 分子式: C19H29FN6O
• 平均质量: 376.4715632
• 单一同位素质量: 376.2386878
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H29FN6O/c1-21-17-15(20)11-22-18(23-17)26-10-9-24(2)19(13-26)6-5-16(27)25(8-7-19)12-14-3-4-14/h11,14H,3-10,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: IDCCAXURPBGNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 17.69065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2419503
• LogD (pH = 7.4): 0.5288786
• Log P: 1.1902372
• 摩尔折射率: 105.4235 cm^3
• 极化性: 38.696953 Å^3
• 极化表面积: 64.6 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: 3.49
• LOG S: -4.92
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4