1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one

• ChemBase编号: 428504
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)COc2cc(ccc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O4/c1-15-3-2-4-18(9-15)25-14-19(23)21-11-16(17(12-21)13-22)10-20-5-7-24-8-6-20/h2-4,9,16-17,22H,5-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: FXDUFESDBKZJKU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
• 别名: [(3R*,4R*)-1-[(3-methylphenoxy)acetyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.388468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3700414
• LogD (pH = 7.4): 0.08957235
• Log P: 0.2831342
• 摩尔折射率: 96.2079 cm^3
• 极化性: 37.469093 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.14
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6