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

• ChemBase编号: 348485
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCc2nc3c([nH]2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O2/c26-15-17-14-25(13-16(17)12-24-10-4-1-5-11-24)21(27)9-8-20-22-18-6-2-3-7-19(18)23-20/h2-3,6-7,16-17,26H,1,4-5,8-15H2,(H,22,23)/t16-,17-/m1/s1
• InChIKey: QXSMXDDQPVNQCS-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-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 11.82552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8140547
• LogD (pH = 7.4): -1.170461
• Log P: 0.752453
• 摩尔折射率: 105.9309 cm^3
• 极化性: 42.325974 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6