1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 355558
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H25N3O3/c1-10-8-20(9-17(10,23)13-4-5-13)15(21)7-6-14-11(2)18-16(22)19-12(14)3/h10,13,23H,4-9H2,1-3H3,(H,18,19,22)/t10-,17+/m1/s1
• InChIKey: YKLOFYGUOYYSFK-QGHHPUGFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• 极化性: 33.33861 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.261937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85218537
• LogD (pH = 7.4): 0.8521917
• Log P: 0.85219234
• 摩尔折射率: 86.4633 cm^3

Provided by Chembridge

• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.12