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

• ChemBase编号: 467674
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(=O)CCc2c[nH]nc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C17H29N5O2/c1-20-4-6-21(7-5-20)10-15-11-22(12-16(15)13-23)17(24)3-2-14-8-18-19-9-14/h8-9,15-16,23H,2-7,10-13H2,1H3,(H,18,19)/t15-,16-/m1/s1
• InChIKey: AKVIKWGOXZTOHV-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.277355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.991854
• LogD (pH = 7.4): -2.2428825
• Log P: -1.0984783
• 摩尔折射率: 95.1905 cm^3
• 极化性: 36.350487 Å^3
• 极化表面积: 75.7 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: 5
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.54
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6