1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 480469
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(C(=O)CCn2nccc2C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCn1nccc1C
• InChI: InChI=1S/C15H26N4O2/c1-12-4-6-16-19(12)7-5-15(21)18-9-13(8-17(2)3)14(10-18)11-20/h4,6,13-14,20H,5,7-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: ITTWOTBKOCDRSN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2835116
• LogD (pH = 7.4): -2.8003979
• Log P: -0.98968136
• 摩尔折射率: 94.3815 cm^3
• 极化性: 31.792677 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.15
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6