1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 853341
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: N1(C(=O)CCn2ncc(c2)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCn1ncc(c1)C)C
• InChI: InChI=1S/C16H28N4O2/c1-4-18(3)9-14-10-19(11-15(14)12-21)16(22)5-6-20-8-13(2)7-17-20/h7-8,14-15,21H,4-6,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: ZUUURUHBKDTSON-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinyl}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): -3.6988723
• LogD (pH = 7.4): -2.3975441
• Log P: -0.31901336
• 摩尔折射率: 99.0216 cm^3
• 极化性: 33.63184 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.71
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7