1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 545083
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C18H28N2O4/c1-19(6-7-24-2)10-15-11-20(12-16(15)13-21)18(23)9-14-4-3-5-17(22)8-14/h3-5,8,15-16,21-22H,6-7,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: NLUAYCNQPKAFGX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-[2-((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.557629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2104623
• LogD (pH = 7.4): -1.5905513
• Log P: -0.44547516
• 摩尔折射率: 93.8764 cm^3
• 极化性: 36.35614 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.39
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8