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

• ChemBase编号: 423240
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)Cc2c3c(ccc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H28N2O3/c25-16-20-15-24(14-19(20)13-23-8-10-27-11-9-23)22(26)12-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,19-20,25H,8-16H2/t19-,20-/m1/s1
• InChIKey: VFSWTZYQKIHEFD-WOJBJXKFSA-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-(naphthalen-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(naphthalen-1-yl)ethanone
• 别名: [(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-(1-naphthylacetyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5765502
• LogD (pH = 7.4): 0.8830638
• Log P: 1.0766258
• 摩尔折射率: 106.3767 cm^3
• 极化性: 42.5278 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: 1.23
• LOG S: -2.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5