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

• ChemBase编号: 846552
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H35N5O2/c1-15-19(16(2)23(4)21-15)5-6-20(27)25-12-17(18(13-25)14-26)11-24-9-7-22(3)8-10-24/h17-18,26H,5-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: QGCNZYCISOZFGM-QZTJIDSGSA-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-(trimethyl-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-(trimethylpyrazol-4-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]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): -3.539624
• LogD (pH = 7.4): -1.7883048
• Log P: -0.6438707
• 摩尔折射率: 120.1477 cm^3
• 极化性: 41.62989 Å^3
• 极化表面积: 64.84 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: 1
• Log P: -0.89
• LOG S: -2.5
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6