5-chloro-2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 330682
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C17H23ClN2O4/c18-14-1-2-15(16(22)7-14)17(23)20-9-12(13(10-20)11-21)8-19-3-5-24-6-4-19/h1-2,7,12-13,21-22H,3-6,8-11H2/t12-,13-/m1/s1
• InChIKey: DJOTYCCWODKPPU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 5-chloro-2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenol
• 别名: 5-chloro-2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.6010985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5473497
• LogD (pH = 7.4): 0.60826623
• Log P: 0.57627845
• 摩尔折射率: 92.6608 cm^3
• 极化性: 35.506134 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.59
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4