[(3R,4R)-1-(4-chlorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 412291
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c18-16-3-1-13(2-4-16)17(22)20-10-14(15(11-20)12-21)9-19-5-7-23-8-6-19/h1-4,14-15,21H,5-12H2/t14-,15-/m1/s1
• InChIKey: SNUAKQMJUJEUKT-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92062855
• LogD (pH = 7.4): 0.5253613
• Log P: 0.71102834
• 摩尔折射率: 90.6799 cm^3
• 极化性: 34.85918 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4