1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 604770
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: N1(C(=O)CCc2n(cnn2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H30N6O2/c1-20-5-7-22(8-6-20)9-14-10-23(11-15(14)12-24)17(25)4-3-16-19-18-13-21(16)2/h13-15,24H,3-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: OWFILDXSQNFPFA-HUUCEWRRSA-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-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.285704
• LogD (pH = 7.4): -3.536702
• Log P: -2.3922973
• 摩尔折射率: 98.9962 cm^3
• 极化性: 37.254772 Å^3
• 极化表面积: 77.73 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: 6
• 质子供体: 1
• Log P: -2.5
• LOG S: -0.93
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 6