1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 538482
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c25-17-20-16-24(15-19(20)14-23-12-6-1-2-7-13-23)22(27)11-10-21(26)18-8-4-3-5-9-18/h3-5,8-9,19-20,25H,1-2,6-7,10-17H2/t19-,20-/m1/s1
• InChIKey: NPZBCYMGDVESTH-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.833761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9007505
• LogD (pH = 7.4): -0.3544988
• Log P: 1.3453462
• 摩尔折射率: 107.5835 cm^3
• 极化性: 41.74166 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7