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

• ChemBase编号: 688328
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)Cn2cnc3c2cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H29N5O2/c1-22-6-8-23(9-7-22)10-16-11-24(12-17(16)14-26)20(27)13-25-15-21-18-4-2-3-5-19(18)25/h2-5,15-17,26H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: NDMRAOBGYXXTCW-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6656785
• LogD (pH = 7.4): -1.6468773
• Log P: -0.49706167
• 摩尔折射率: 105.4863 cm^3
• 极化性: 42.008156 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.69
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5