(3R,4R)-3,4-dimethyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 848857
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: N1(c2nc(ncc2CCC)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C14H23N3O/c1-5-6-12-7-15-11(3)16-13(12)17-8-10(2)14(4,18)9-17/h7,10,18H,5-6,8-9H2,1-4H3/t10-,14+/m1/s1
• InChIKey: FIFXHZPGXKSRAR-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-(2-methyl-5-propyl-4-pyrimidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.3718195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9996381
• LogD (pH = 7.4): 2.6101968
• Log P: 2.6285458
• 摩尔折射率: 74.2455 cm^3
• 极化性: 27.82478 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.52
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3