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

• ChemBase编号: 734746
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)COCc2nc3c([nH]2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4O3/c25-12-16-11-24(10-15(16)9-23-7-3-4-8-23)20(26)14-27-13-19-21-17-5-1-2-6-18(17)22-19/h1-2,5-6,15-16,25H,3-4,7-14H2,(H,21,22)/t15-,16-/m1/s1
• InChIKey: DBXRJFLTPSSAIL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(1H-benzimidazol-2-ylmethoxy)acetyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 11.193947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6535172
• LogD (pH = 7.4): -2.2516117
• Log P: -0.3445717
• 摩尔折射率: 102.9746 cm^3
• 极化性: 41.169334 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.86
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7