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

• ChemBase编号: 569963
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)COc2c(OC)cccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C19H28N2O5/c1-24-17-4-2-3-5-18(17)26-14-19(23)21-11-15(16(12-21)13-22)10-20-6-8-25-9-7-20/h2-5,15-16,22H,6-14H2,1H3/t15-,16-/m1/s1
• InChIKey: WONVIXROVFWGBL-HZPDHXFCSA-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-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: [(3R*,4R*)-1-[(2-methoxyphenoxy)acetyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.388182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.041134
• LogD (pH = 7.4): -0.5815203
• Log P: -0.38795847
• 摩尔折射率: 97.6299 cm^3
• 极化性: 38.243603 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.71
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7