1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 387628
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCCn1cncn1
• InChI: InChI=1S/C14H25N5O2/c1-17(2)6-12-7-18(8-13(12)9-20)14(21)4-3-5-19-11-15-10-16-19/h10-13,20H,3-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: HWGUKLJJWXDETG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8807926
• LogD (pH = 7.4): -3.397816
• Log P: -1.5871011
• 摩尔折射率: 93.1609 cm^3
• 极化性: 31.009993 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.07
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7