[(3R,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 343831
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C20H26N4O3/c25-14-18-13-24(12-17(18)11-23-6-8-27-9-7-23)20(26)16-3-1-2-15(10-16)19-21-4-5-22-19/h1-5,10,17-18,25H,6-9,11-14H2,(H,21,22)/t17-,18-/m1/s1
• InChIKey: FIRLVMYHKMMTNX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.6234255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2721062
• LogD (pH = 7.4): -0.19827542
• Log P: 0.013283891
• 摩尔折射率: 113.9315 cm^3
• 极化性: 40.0389 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -1.06
• LOG S: -2.31
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5