(3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 679690
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(N2C[C@@H]([C@H](C2)O)N2CCCC2)ncc(c1N(C)C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H25N5O/c1-11-8-16-15(17-14(11)18(2)3)20-9-12(13(21)10-20)19-6-4-5-7-19/h8,12-13,21H,4-7,9-10H2,1-3H3/t12-,13-/m0/s1
• InChIKey: ULMYUNDNKBOSES-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.165361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4664556
• LogD (pH = 7.4): 0.5667989
• Log P: 1.7348373
• 摩尔折射率: 86.104 cm^3
• 极化性: 31.687725 Å^3
• 极化表面积: 55.73 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: 1.47
• LOG S: -1.57
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3