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

• ChemBase编号: 533415
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: N1(C(=O)CCn2cnnc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCn1cnnc1
• InChI: InChI=1S/C16H28N6O2/c1-19-4-6-20(7-5-19)8-14-9-22(10-15(14)11-23)16(24)2-3-21-12-17-18-13-21/h12-15,23H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: FSSNQSVOFVBICY-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-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[3-(4H-1,2,4-triazol-4-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): -5.5187373
• LogD (pH = 7.4): -3.7696345
• Log P: -2.625229
• 摩尔折射率: 94.4462 cm^3
• 极化性: 35.498215 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: -2.76
• LOG S: -0.61
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 6