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

• ChemBase编号: 616240
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H26N2O4/c21-13-16-12-20(11-15(16)10-19-5-7-24-8-6-19)18(23)9-14-1-3-17(22)4-2-14/h1-4,15-16,21-22H,5-13H2/t15-,16-/m1/s1
• InChIKey: RYNIIQBBZGWODQ-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-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.499285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8695656
• LogD (pH = 7.4): -0.4133441
• Log P: -0.21641627
• 摩尔折射率: 91.9074 cm^3
• 极化性: 35.63364 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.74
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5