(3R,4R)-3-cyclopropyl-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 841789
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(c2nc(c(cn2)C)CC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CCc1nc(ncc1C)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H23N3O/c1-4-13-10(2)7-16-14(17-13)18-8-11(3)15(19,9-18)12-5-6-12/h7,11-12,19H,4-6,8-9H2,1-3H3/t11-,15+/m1/s1
• InChIKey: AHJGGXSEPXCPLX-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(4-ethyl-5-methyl-2-pyrimidinyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6154811
• LogD (pH = 7.4): 2.623558
• Log P: 2.6236622
• 摩尔折射率: 76.4634 cm^3
• 极化性: 28.941113 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: 2.79
• LOG S: -3.49
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3