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

• ChemBase编号: 610559
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccccc1CC
• InChI: InChI=1S/C19H28N2O3/c1-2-15-5-3-4-6-18(15)19(23)21-12-16(17(13-21)14-22)11-20-7-9-24-10-8-20/h3-6,16-17,22H,2,7-14H2,1H3/t16-,17-/m1/s1
• InChIKey: GLGAVKCEFZJSQA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-ethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-ethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-ethylbenzoyl)-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): -0.57614625
• LogD (pH = 7.4): 0.8758667
• Log P: 1.0649737
• 摩尔折射率: 95.5173 cm^3
• 极化性: 36.56377 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.93
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5