(3R,4R)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 574813
• 分子式: C14H18ClN3O2
• 平均质量: 295.76462
• 单一同位素质量: 295.10875451
• SMILES: N1(C(=O)c2nc(ncc2Cl)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Cc1ncc(c(n1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)Cl
• InChI: InChI=1S/C14H18ClN3O2/c1-8-6-18(7-14(8,20)10-3-4-10)13(19)12-11(15)5-16-9(2)17-12/h5,8,10,20H,3-4,6-7H2,1-2H3/t8-,14+/m1/s1
• InChIKey: LKHVSLGBJNEEEL-CLAHSXSESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(5-chloro-2-methyl-4-pyrimidinyl)carbonyl]-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0633007
• LogD (pH = 7.4): 1.0633041
• Log P: 1.0633042
• 摩尔折射率: 75.7582 cm^3
• 极化性: 29.029547 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.13
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2