(3R,4R)-3-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 443361
• 分子式: C16H23FN4O2
• 平均质量: 322.3778232
• 单一同位素质量: 322.18050422
• SMILES: n1c(N2C[C@]([C@@H](C2)C)(C2CC2)O)ncc(c1N1CCOCC1)F
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C16H23FN4O2/c1-11-9-21(10-16(11,22)12-2-3-12)15-18-8-13(17)14(19-15)20-4-6-23-7-5-20/h8,11-12,22H,2-7,9-10H2,1H3/t11-,16+/m1/s1
• InChIKey: CRPBUOJFZWNRNN-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7978064
• LogD (pH = 7.4): 1.9034941
• Log P: 1.9050376
• 摩尔折射率: 86.2368 cm^3
• 极化性: 31.793974 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.32
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3