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

• ChemBase编号: 826952
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H26N2O3/c21-13-16-12-20(11-15(16)10-19-7-1-2-8-19)18(23)9-14-3-5-17(22)6-4-14/h3-6,15-16,21-22H,1-2,7-13H2/t15-,16-/m1/s1
• InChIKey: INQKUGAEOORUBK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.774696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9572873
• LogD (pH = 7.4): -1.6195294
• Log P: -0.27786887
• 摩尔折射率: 90.3739 cm^3
• 极化性: 34.927082 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.36
• LOG S: -1.25
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5