1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 629905
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C16H26N4O2/c1-13-6-17-20(7-13)11-16(22)19-9-14(15(10-19)12-21)8-18-4-2-3-5-18/h6-7,14-15,21H,2-5,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: CYYJBXJFNKMTPK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8759768
• LogD (pH = 7.4): -2.5444856
• Log P: -0.50703657
• 摩尔折射率: 97.1146 cm^3
• 极化性: 32.908646 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.69
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5