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

• ChemBase编号: 777377
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)CCc2nc3c([nH]2)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H31N5O2/c1-24-8-10-25(11-9-24)12-16-13-26(14-17(16)15-27)21(28)7-6-20-22-18-4-2-3-5-19(18)23-20/h2-5,16-17,27H,6-15H2,1H3,(H,22,23)/t16-,17-/m1/s1
• InChIKey: LMQRJBUUJFLKSG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.824358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3777213
• LogD (pH = 7.4): -1.3991973
• Log P: -0.25079355
• 摩尔折射率: 109.839 cm^3
• 极化性: 43.851482 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: -0.4
• LOG S: -2.98
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6